4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(morpholin-4-ylmethyl)phenol

• ChemBase编号: 140878
• 分子式: C34H50N4O4
• 平均质量: 578.7852
• 单一同位素质量: 578.3832061
• SMILES: CC(c1cc(c(c(c1)CN1CCOCC1)O)/C=N/CC/N=C/c1c(c(cc(c1)C(C)(C)C)CN1CCOCC1)O)(C)C
• Canonical SMILES: Oc1c(/C=N/CC/N=C/c2cc(cc(c2O)CN2CCOCC2)C(C)(C)C)cc(cc1CN1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C34H50N4O4/c1-33(2,3)29-17-25(31(39)27(19-29)23-37-9-13-41-14-10-37)21-35-7-8-36-22-26-18-30(34(4,5)6)20-28(32(26)40)24-38-11-15-42-16-12-38/h17-22,39-40H,7-16,23-24H2,1-6H3
• InChIKey: MAEYPXSULABSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(morpholin-4-ylmethyl)phenol
• IUPAC传统名: 4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(morpholin-4-ylmethyl)phenol
• 别名: 2,2′-[1,2-乙烷二基双[(E)-(次氮基次甲基)]]双[4-(叔丁基)-6-(4-吗啉基甲基)]苯酚; 2,2′-[1,2-Ethanediylbis[(E)-(nitrilomethylidyne)]]bis[4-(tert-butyl)-6-(4-morpholinylmethyl)]phenol

登记号

• CAS号: 252735-70-9
• PubChem SID: 162235116; 24885215
• PubChem CID: 6312515

理论计算性质

• Acid pKa: 8.125838
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6519809
• LogD (pH = 7.4): 5.112927
• Log P: 5.133844
• 摩尔折射率: 173.7506 cm^3
• 极化性: 65.899124 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 162-166 °C

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C34H50N4O4

详细说明

Sigma Aldrich - 674494

包装
250 mg in glass bottle