N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 777641
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H14N4O3/c1-9-7-10(22-18-9)8-19(2)15(21)13-16-12-6-4-3-5-11(12)14(20)17-13/h3-7H,8H2,1-2H3,(H,16,17,20)
• InChIKey: GTLSVAJUXJXHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7605057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5117239
• LogD (pH = 7.4): 0.3777518
• Log P: 0.513834
• 摩尔折射率: 81.324 cm^3
• 极化性: 29.12415 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: -0.43
• LOG S: -2.58
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3