N-[(4-methoxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 348673
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)Cc1ccncc1)C1N(C)CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CCCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-24-15-5-3-4-6-21(24)22(26)25(17-19-11-13-23-14-12-19)16-18-7-9-20(27-2)10-8-18/h7-14,21H,3-6,15-17H2,1-2H3
• InChIKey: SKDLFWRLQKZWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• 别名: N-(4-methoxybenzyl)-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17329556
• LogD (pH = 7.4): 2.0269582
• Log P: 2.889056
• 摩尔折射率: 107.7081 cm^3
• 极化性: 41.96186 Å^3
• 极化表面积: 45.67 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: 2.53
• LOG S: -2.74
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6