N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 733303
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H17N5O3/c1-3-13-18-19-14(24-13)8-20(2)15(22)9-21-10-17-12-7-5-4-6-11(12)16(21)23/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: ARIUVUNIJANPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.188559
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33164865
• LogD (pH = 7.4): -0.33052382
• Log P: -0.33050945
• 摩尔折射率: 89.4291 cm^3
• 极化性: 31.953005 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.92
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5