N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 534349
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2cc(=O)[nH]c3c2cccc3)CCC1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-23(2)11-12-24-14(7-8-19(24)26)9-10-21-20(27)16-13-18(25)22-17-6-4-3-5-15(16)17/h3-6,13-14H,7-12H2,1-2H3,(H,21,27)(H,22,25)
• InChIKey: DWDULSWIPBNBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxo-2-pyrrolidinyl}ethyl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.374262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7384276
• LogD (pH = 7.4): -0.9830448
• Log P: 0.11587615
• 摩尔折射率: 105.7376 cm^3
• 极化性: 39.625984 Å^3
• 极化表面积: 81.75 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: -0.13
• LOG S: -3.1
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7