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

• ChemBase编号: 379142
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H24N4O3/c1-13-21-7-8-24(13)12-20(5-6-20)11-22-19(26)16-10-18(25)23-17-4-3-14(27-2)9-15(16)17/h3-4,7-9,16H,5-6,10-12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: IIHYFUBEFXCCAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4160273
• LogD (pH = 7.4): 0.35296795
• Log P: 0.5963262
• 摩尔折射率: 101.8116 cm^3
• 极化性: 38.557972 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: -0.01
• LOG S: -3.19
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6