N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 655595
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(cc1)OC)C1N(C)CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CCCCCN1C)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-25-15-5-3-4-8-22(25)23(27)26(18-20-7-6-14-24-17-20)16-13-19-9-11-21(28-2)12-10-19/h6-7,9-12,14,17,22H,3-5,8,13,15-16,18H2,1-2H3
• InChIKey: LWJCPSAEIOPUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-(pyridin-3-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): 0.4724042
• LogD (pH = 7.4): 2.2867825
• Log P: 3.1777172
• 摩尔折射率: 112.4631 cm^3
• 极化性: 43.80814 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7