N-cyclopentyl-1-methyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)azepane-2-carboxamide

• ChemBase编号: 523477
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C27H37N3O2/c1-29-19-8-2-3-12-26(29)27(31)30(24-10-4-5-11-24)21-22-13-15-25(16-14-22)32-20-17-23-9-6-7-18-28-23/h6-7,9,13-16,18,24,26H,2-5,8,10-12,17,19-21H2,1H3
• InChIKey: MVTORXXUUADGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)azepane-2-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)azepane-2-carboxamide
• 别名: N-cyclopentyl-1-methyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6709305
• LogD (pH = 7.4): 3.6284146
• Log P: 4.5622425
• 摩尔折射率: 128.2985 cm^3
• 极化性: 50.374176 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 5.24
• LOG S: -4.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8