3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 362160
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc3c(c(=O)n(cn3)C)cc2)cc1)N
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H16N4O4S/c1-21-10-20-15-8-12(4-7-14(15)17(21)23)16(22)19-9-11-2-5-13(6-3-11)26(18,24)25/h2-8,10H,9H2,1H3,(H,19,22)(H2,18,24,25)
• InChIKey: PPMSVZRSFIOHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]quinazoline-7-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3528835
• LogD (pH = 7.4): 0.35264805
• Log P: 0.3532381
• 摩尔折射率: 98.5417 cm^3
• 极化性: 36.44041 Å^3
• 极化表面积: 121.93 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: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.82
• 极化表面积: 124.15 Å^2
• 可自由旋转的化学键: 4