1-ethyl-N-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 411329
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H19N3O2/c1-3-22-11-9-14(12-18(22)23)19(24)21(2)13-15-6-4-8-17-16(15)7-5-10-20-17/h4-12H,3,13H2,1-2H3
• InChIKey: QGIJNIFLJZAXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-2-oxo-N-(quinolin-5-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-2-oxo-N-(quinolin-5-ylmethyl)pyridine-4-carboxamide
• 别名: 1-ethyl-N-methyl-2-oxo-N-(5-quinolinylmethyl)-1,2-dihydro-4-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5368531
• LogD (pH = 7.4): 1.5547042
• Log P: 1.5549371
• 摩尔折射率: 93.8393 cm^3
• 极化性: 36.571014 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.28
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4