N-methyl-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 823775
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C18H23N5O3/c1-12(2)17-19-15(20-26-17)10-21(3)16(24)11-23-14-8-6-5-7-13(14)9-22(4)18(23)25/h5-8,12H,9-11H2,1-4H3
• InChIKey: UHLXHKWLYHMAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxo-3,4-dihydro-1(2H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.189927
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7159975
• LogD (pH = 7.4): 1.7159975
• Log P: 1.7159975
• 摩尔折射率: 97.1433 cm^3
• 极化性: 36.23071 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5