ethyl 3-{[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]amino}propanoate

• ChemBase编号: 458021
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-27-18(25)11-12-21-20(26)24-17-10-6-9-16-15(17)13-22-19(23-16)14-7-4-3-5-8-14/h3-5,7-8,13,17H,2,6,9-12H2,1H3,(H2,21,24,26)
• InChIKey: JABMBKHMEJNZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]amino}propanoate
• IUPAC传统名: ethyl 3-{[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]amino}propanoate
• 别名: ethyl 3-({[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]carbonyl}amino)propanoate

理论计算性质

JChem

• Acid pKa: 14.616022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3857543
• LogD (pH = 7.4): 2.3859808
• Log P: 2.385984
• 摩尔折射率: 111.6837 cm^3
• 极化性: 39.531845 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7