4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 475937
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C(=O)(N1Cc2c([nH]cn2)CC1)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H18N4O3/c1-24-10-2-3-13-11(6-10)12(7-16(22)20-13)17(23)21-5-4-14-15(8-21)19-9-18-14/h2-3,6,9,12H,4-5,7-8H2,1H3,(H,18,19)(H,20,22)
• InChIKey: URFPLDFHQFIBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.437676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.890539
• LogD (pH = 7.4): -0.37590653
• Log P: -0.35923523
• 摩尔折射率: 88.8473 cm^3
• 极化性: 33.125183 Å^3
• 极化表面积: 87.32 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: -0.03
• LOG S: -2.86
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2