N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 635247
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(N(Cc1cnccc1)CCCn1cncc1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C20H29N5O/c1-23-11-4-2-3-8-19(23)20(26)25(16-18-7-5-9-21-15-18)13-6-12-24-14-10-22-17-24/h5,7,9-10,14-15,17,19H,2-4,6,8,11-13,16H2,1H3
• InChIKey: DWKOEYWAFIPBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-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): -1.9197279
• LogD (pH = 7.4): 0.3590919
• Log P: 1.2891407
• 摩尔折射率: 103.4382 cm^3
• 极化性: 39.938904 Å^3
• 极化表面积: 54.26 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: 0.93
• LOG S: -1.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7