6-methoxy-2-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 779753
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n1(c(nnn1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H18N6O3/c1-28-13-7-8-16-14(9-13)15(10-18(26)21-16)19(27)20-11-17-22-23-24-25(17)12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,20,27)(H,21,26)
• InChIKey: WSCUICHHGFOMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.734178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8334894
• LogD (pH = 7.4): 0.8334877
• Log P: 0.8334895
• 摩尔折射率: 104.4824 cm^3
• 极化性: 38.678574 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 5