1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,4-dimethyl-1,4-diazepane

• ChemBase编号: 712146
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(CN(CCC1)C)C)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCCN(CC1C)C
• InChI: InChI=1S/C20H33N3O/c1-17-14-21(2)9-6-12-23(17)15-18-7-8-20(24-3)19(13-18)16-22-10-4-5-11-22/h7-8,13,17H,4-6,9-12,14-16H2,1-3H3
• InChIKey: WJZTVUNWRSNRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,4-dimethyl-1,4-diazepane
• IUPAC传统名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,4-dimethyl-1,4-diazepane
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-2,4-dimethyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.951435
• LogD (pH = 7.4): -0.84240633
• Log P: 2.42782
• 摩尔折射率: 102.4819 cm^3
• 极化性: 39.934174 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.36
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5