1-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 452240
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H21N3O3/c1-20-15-7-3-2-6-13(15)14(12-17(20)23)18(24)19-9-5-11-21-10-4-8-16(21)22/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,19,24)
• InChIKey: ZDFHXLNDFYOBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]quinoline-4-carboxamide
• 别名: 1-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.293031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.098469846
• LogD (pH = 7.4): -0.098469384
• Log P: -0.09846937
• 摩尔折射率: 91.1642 cm^3
• 极化性: 34.42127 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.28
• LOG S: -3.14
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5