3-(3-hydroxyquinoxalin-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide

• ChemBase编号: 741103
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCc1nc2c(c(n1)C)CCCC2)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H25N5O2/c1-14-15-6-2-3-7-16(15)26-20(24-14)12-13-23-21(28)11-10-19-22(29)27-18-9-5-4-8-17(18)25-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,23,28)(H,27,29)
• InChIKey: DALXJHZULGWYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.0392475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0235312
• LogD (pH = 7.4): 3.023787
• Log P: 3.0238888
• 摩尔折射率: 109.0854 cm^3
• 极化性: 43.125046 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.56
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6