N-[2-(azepan-1-yl)ethyl]-N-ethyl-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 708322
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N(CCN2CCCCCC2)CC)c(nc(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1OC)OC)CCN1CCCCCC1
• InChI: InChI=1S/C18H29N3O3/c1-4-21(14-13-20-11-7-5-6-8-12-20)18(22)15-9-10-16(23-2)19-17(15)24-3/h9-10H,4-8,11-14H2,1-3H3
• InChIKey: GRNJLTWPOMGJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-2,6-dimethoxynicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4100394
• LogD (pH = 7.4): 1.3025298
• Log P: 2.5975256
• 摩尔折射率: 95.837 cm^3
• 极化性: 36.52887 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.7
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7