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

• ChemBase编号: 462035
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1nc2ccccc2n(c1=O)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15(13-26-12-11-16-7-3-4-8-17(16)14-26)23-21(27)20-22(28)25(2)19-10-6-5-9-18(19)24-20/h3-10,15H,11-14H2,1-2H3,(H,23,27)
• InChIKey: FTXLSHYBYHUDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-methyl-3-oxoquinoxaline-2-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.035627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2566083
• LogD (pH = 7.4): 2.0134904
• Log P: 2.66893
• 摩尔折射率: 110.9444 cm^3
• 极化性: 41.434883 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4