2-{[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]methoxy}acetamide

• ChemBase编号: 823640
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)COCC(=O)N
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)COCC(=O)N
• InChI: InChI=1S/C18H20N4O3/c19-16(23)10-25-11-17(24)21-14-7-4-8-15-13(14)9-20-18(22-15)12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11H2,(H2,19,23)(H,21,24)
• InChIKey: CXXAWBXRNBDFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]methoxy}acetamide
• IUPAC传统名: 2-{[(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]methoxy}acetamide
• 别名: 2-(2-amino-2-oxoethoxy)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.230174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77272826
• LogD (pH = 7.4): 0.77295446
• Log P: 0.7729579
• 摩尔折射率: 102.1688 cm^3
• 极化性: 35.854942 Å^3
• 极化表面积: 107.2 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: 2
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 107.2 Å^2
• 可自由旋转的化学键: 6