4-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 424074
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(OC)ccc1)Cc1cc2c(OCO2)cc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccc3c(c2)OCO3)CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C27H29N3O5/c1-32-23-7-4-5-21(11-23)18-33-24-15-29(13-20-8-9-25-26(12-20)35-19-34-25)17-27(31)30(16-24)14-22-6-2-3-10-28-22/h2-12,24H,13-19H2,1H3
• InChIKey: MOMRSDAMWNGQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8470027
• LogD (pH = 7.4): 2.624715
• Log P: 2.6526098
• 摩尔折射率: 129.8218 cm^3
• 极化性: 51.024464 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.88
• LOG S: -1.31
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7