oxalic acid; bis({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)methylamine)

• ChemBase编号: 201234
• 分子式: C50H68N2O12
• 平均质量: 889.08112
• 单一同位素质量: 888.47722563
• SMILES: C1(c2cc(c(cc2)OC)OC)(CN(CC(COc2ccccc2)O)C)CCCC1.C1(c2cc(c(cc2)OC)OC)(CN(CC(COc2ccccc2)O)C)CCCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(ccc1OC)C1(CCCC1)CN(CC(COc1ccccc1)O)C.COc1cc(ccc1OC)C1(CCCC1)CN(CC(COc1ccccc1)O)C
• InChI: InChI=1S/2C24H33NO4.C2H2O4/c2*1-25(16-20(26)17-29-21-9-5-4-6-10-21)18-24(13-7-8-14-24)19-11-12-22(27-2)23(15-19)28-3;3-1(4)2(5)6/h2*4-6,9-12,15,20,26H,7-8,13-14,16-18H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: NUXLRVHMZBQTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid; bis({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)methylamine)
• IUPAC传统名: oxalic acid; bis({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)methylamine)

登记号

• PubChem SID: 164257144
• PubChem CID: 71753172

理论计算性质

• Acid pKa: 14.079672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9091619
• LogD (pH = 7.4): 2.5364084
• Log P: 4.070061
• 摩尔折射率: 115.0663 cm^3
• 极化性: 45.391502 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 0,5 (COOH)2
• 分类: Rare Derivatives of Natural Compounds