N-[1-(3-methylbutanoyl)azepan-3-yl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 849498
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CC(C)C)CC(NC(=O)CCc2cnccc2)CCCC1
• Canonical SMILES: CC(CC(=O)N1CCCCC(C1)NC(=O)CCc1cccnc1)C
• InChI: InChI=1S/C19H29N3O2/c1-15(2)12-19(24)22-11-4-3-7-17(14-22)21-18(23)9-8-16-6-5-10-20-13-16/h5-6,10,13,15,17H,3-4,7-9,11-12,14H2,1-2H3,(H,21,23)
• InChIKey: WICOVLAQWTYLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylbutanoyl)azepan-3-yl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[1-(3-methylbutanoyl)azepan-3-yl]-3-(pyridin-3-yl)propanamide
• 别名: N-[1-(3-methylbutanoyl)azepan-3-yl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.8410972
• Log P: 1.8424195
• 摩尔折射率: 94.4076 cm^3
• 极化性: 36.89727 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.620273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7505072

Provided by Chembridge

• Log P: 1.43
• LOG S: -1.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1