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

• ChemBase编号: 382937
• 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)cccc2)C(=O)NCCCN1CCCC1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCCN1CCCC1
• InChI: InChI=1S/C17H21N3O2/c21-16-12-14(13-6-1-2-7-15(13)19-16)17(22)18-8-5-11-20-9-3-4-10-20/h1-2,6-7,12H,3-5,8-11H2,(H,18,22)(H,19,21)
• InChIKey: PRIHSXPFCGKFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[3-(pyrrolidin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[3-(pyrrolidin-1-yl)propyl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[3-(1-pyrrolidinyl)propyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.374537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3589556
• LogD (pH = 7.4): -0.97776556
• Log P: 0.98936474
• 摩尔折射率: 88.4228 cm^3
• 极化性: 32.881783 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.33
• LOG S: -2.52
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5