N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 432191
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H22N2O4/c22-17-11-16(21-15-4-2-1-3-14(15)17)18(23)20-13-5-8-25-19(12-13)6-9-24-10-7-19/h1-4,11,13H,5-10,12H2,(H,20,23)(H,21,22)
• InChIKey: WCNJVWBHRRGZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.343204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8398322
• LogD (pH = 7.4): 0.79600954
• Log P: 0.8404308
• 摩尔折射率: 95.8835 cm^3
• 极化性: 35.64588 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.26
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 2