1-methyl-N,N-bis(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 527663
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cnccc1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O/c1-23-12-4-2-3-9-19(23)20(25)24(15-17-7-5-10-21-13-17)16-18-8-6-11-22-14-18/h5-8,10-11,13-14,19H,2-4,9,12,15-16H2,1H3
• InChIKey: ALIYJRUXUQUVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N,N-bis(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N,N-bis(pyridin-3-ylmethyl)azepane-2-carboxamide
• 别名: 1-methyl-N,N-bis(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): -0.7615005
• LogD (pH = 7.4): 1.088771
• Log P: 1.8290547
• 摩尔折射率: 99.088 cm^3
• 极化性: 38.544712 Å^3
• 极化表面积: 49.33 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: 1.12
• LOG S: -1.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5