N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 409923
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N3O3/c1-25-10-4-8-22-9-7-14(13-22)12-20-19(24)16-11-18(23)21-17-6-3-2-5-15(16)17/h2-3,5-6,11,14H,4,7-10,12-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: GNOSZRLJPSCWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.374422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7835178
• LogD (pH = 7.4): -1.5006317
• Log P: 0.6023422
• 摩尔折射率: 99.4755 cm^3
• 极化性: 37.261204 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.34
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7