N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 437696
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(Cc2c(C1)cccc2)CNC(=O)c1cc2NC(=O)CNc2cc1)C
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H22N4O2/c1-24-12-15-5-3-2-4-13(15)8-16(24)10-22-20(26)14-6-7-17-18(9-14)23-19(25)11-21-17/h2-7,9,16,21H,8,10-12H2,1H3,(H,22,26)(H,23,25)
• InChIKey: FILDJCMUNDFHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869131
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.72772545
• LogD (pH = 7.4): 0.9252744
• Log P: 1.3021529
• 摩尔折射率: 104.1423 cm^3
• 极化性: 38.04375 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 3