6-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 497307
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H20N4O3S/c1-21-7-5-19-17(21)25-8-6-18-16(23)13-10-15(22)20-14-4-3-11(24-2)9-12(13)14/h3-5,7,9,13H,6,8,10H2,1-2H3,(H,18,23)(H,20,22)
• InChIKey: VHPLPICHJFOKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.157655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78049356
• LogD (pH = 7.4): 0.95524764
• Log P: 0.9581342
• 摩尔折射率: 97.9838 cm^3
• 极化性: 36.84015 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6