6-methyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 606369
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCN1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C17H21N3O2/c1-12-4-5-15-13(10-12)14(11-16(21)19-15)17(22)18-6-9-20-7-2-3-8-20/h4-5,10-11H,2-3,6-9H2,1H3,(H,18,22)(H,19,21)
• InChIKey: YZSFYRXPTJIUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-methyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1H-quinoline-4-carboxamide
• 别名: 6-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.623828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4260944
• LogD (pH = 7.4): 0.32646823
• Log P: 1.4428264
• 摩尔折射率: 88.5986 cm^3
• 极化性: 32.804462 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.39
• LOG S: -2.57
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4