3-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 575779
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCc1nocc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1nocc1
• InChI: InChI=1S/C14H12N4O3/c1-18-8-16-12-6-9(2-3-11(12)14(18)20)13(19)15-7-10-4-5-21-17-10/h2-6,8H,7H2,1H3,(H,15,19)
• InChIKey: SBUHRFGUDOBFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxoquinazoline-7-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.669165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19287755
• LogD (pH = 7.4): 0.19322005
• Log P: 0.19322462
• 摩尔折射率: 77.3036 cm^3
• 极化性: 27.166885 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.97
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3