N-[1-(hydroxymethyl)cycloheptyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 451330
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C19H26N2O4/c1-25-13-6-7-16-14(10-13)15(11-17(23)20-16)18(24)21-19(12-22)8-4-2-3-5-9-19/h6-7,10,15,22H,2-5,8-9,11-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: ZBUWJECEPOVAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cycloheptyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cycloheptyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[1-(hydroxymethyl)cycloheptyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.541212
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4759314
• LogD (pH = 7.4): 1.4759312
• Log P: 1.4759314
• 摩尔折射率: 95.405 cm^3
• 极化性: 36.529808 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 1.3
• LOG S: -2.84
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4