N-methyl-3-(2-oxoazepan-1-yl)-N-[1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 496912
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N(C(=O)CCN1C(=O)CCCCC1)(C(c1cnccc1)C)C
• Canonical SMILES: O=C(N(C(c1cccnc1)C)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C17H25N3O2/c1-14(15-7-6-10-18-13-15)19(2)16(21)9-12-20-11-5-3-4-8-17(20)22/h6-7,10,13-14H,3-5,8-9,11-12H2,1-2H3
• InChIKey: GYHQPYKZKFNHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxoazepan-1-yl)-N-[1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxoazepan-1-yl)-N-[1-(pyridin-3-yl)ethyl]propanamide
• 别名: N-methyl-3-(2-oxoazepan-1-yl)-N-(1-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74311393
• LogD (pH = 7.4): 0.8110281
• Log P: 0.8119854
• 摩尔折射率: 85.6307 cm^3
• 极化性: 33.214287 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.72
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5