(1,4-dioxan-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 342573
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1c(noc1CN(CC1OCCOC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CC1OCCOC1)C
• InChI: InChI=1S/C16H21N3O4/c1-19(9-14-11-21-7-8-22-14)10-15-17-16(18-23-15)12-3-5-13(20-2)6-4-12/h3-6,14H,7-11H2,1-2H3
• InChIKey: JGCGCCXCENSPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl){[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4463566
• LogD (pH = 7.4): 1.6160396
• Log P: 1.7003117
• 摩尔折射率: 96.2063 cm^3
• 极化性: 33.32354 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.23
• LOG S: -0.01
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5