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

• ChemBase编号: 617612
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)Cc1nonc1C)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)Cc1nonc1C
• InChI: InChI=1S/C15H15N5O3/c1-9-12(19-23-18-9)7-14(21)20(2)8-13-16-11-6-4-3-5-10(11)15(22)17-13/h3-6H,7-8H2,1-2H3,(H,16,17,22)
• InChIKey: OOXKJXBVQVWPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1681955
• LogD (pH = 7.4): -0.16987628
• Log P: -0.16776107
• 摩尔折射率: 84.4021 cm^3
• 极化性: 30.130919 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.52
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4