N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 717433
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc2CCCCc2n(c1=O)C)C)c1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-22-17-10-5-4-8-14(17)12-15(19(22)24)20(25)23(2)18(13-26-3)16-9-6-7-11-21-16/h6-7,9,11-12,18H,4-5,8,10,13H2,1-3H3
• InChIKey: KTCNZCBAJANYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1578968
• LogD (pH = 7.4): 1.1700853
• Log P: 1.170243
• 摩尔折射率: 100.7781 cm^3
• 极化性: 38.22473 Å^3
• 极化表面积: 62.74 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: 0.76
• LOG S: -1.14
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5