N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 535463
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCCc1nc3c(c(n1)C)CCCC3)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5O2/c1-12-14-4-2-3-5-15(14)24-18(23-12)8-9-21-20(27)13-6-7-16-17(10-13)25-19(26)11-22-16/h6-7,10,22H,2-5,8-9,11H2,1H3,(H,21,27)(H,25,26)
• InChIKey: RQSPCVUCYAWGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869289
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5453675
• LogD (pH = 7.4): 1.5457134
• Log P: 1.5457193
• 摩尔折射率: 105.6677 cm^3
• 极化性: 38.203545 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.93
• LOG S: -3.51
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4