N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamide

• ChemBase编号: 445598
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(CN1C(=O)N(C)Cc2c1cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C17H20N4O3/c1-11-14(12(2)24-19-11)8-18-16(22)10-21-15-7-5-4-6-13(15)9-20(3)17(21)23/h4-7H,8-10H2,1-3H3,(H,18,22)
• InChIKey: JRPBECOFAYEHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.559998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25468022
• LogD (pH = 7.4): 0.25472236
• Log P: 0.25472292
• 摩尔折射率: 89.6609 cm^3
• 极化性: 33.330395 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.04
• LOG S: -2.48
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4