1-phenyl-4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane

• ChemBase编号: 646033
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(c(CN2CCN(c3ccccc3)CCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-24-19-11-10-17(20(25-2)21(19)26-3)16-22-12-7-13-23(15-14-22)18-8-5-4-6-9-18/h4-6,8-11H,7,12-16H2,1-3H3
• InChIKey: UGELKYVGOVQDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-phenyl-4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
• 别名: 1-phenyl-4-(2,3,4-trimethoxybenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7676985
• LogD (pH = 7.4): 2.5325515
• Log P: 3.2398283
• 摩尔折射率: 105.4043 cm^3
• 极化性: 40.46561 Å^3
• 极化表面积: 34.17 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.62
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3