N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 623376
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cc2CCCCc2n(c1=O)C)C
• InChI: InChI=1S/C19H28N2O4/c1-20(12-19(13-22)7-9-25-10-8-19)17(23)15-11-14-5-3-4-6-16(14)21(2)18(15)24/h11,22H,3-10,12-13H2,1-2H3
• InChIKey: ISZNCKCKXYOBRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.063995145
• LogD (pH = 7.4): -0.063993774
• Log P: -0.06399375
• 摩尔折射率: 97.5221 cm^3
• 极化性: 36.809807 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.96
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4