1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 728930
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-9-10-24(14)13-20(7-8-20)12-22-18(25)16-11-15-5-3-4-6-17(15)23(2)19(16)26/h9-11H,3-8,12-13H2,1-2H3,(H,22,25)
• InChIKey: NAZOBGZHXQZRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.291475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2211398
• LogD (pH = 7.4): 0.5478561
• Log P: 0.7912143
• 摩尔折射率: 101.3628 cm^3
• 极化性: 38.126656 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5