methyl 3-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]propanoate

• ChemBase编号: 856249
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-25-18(24)11-10-17(23)21-15-8-5-9-16-14(15)12-20-19(22-16)13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,21,23)
• InChIKey: OCLINDAISMOURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]propanoate
• 别名: methyl 4-oxo-4-[(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 15.180247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1511521
• LogD (pH = 7.4): 2.1513782
• Log P: 2.1513813
• 摩尔折射率: 103.471 cm^3
• 极化性: 36.550964 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.56
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5