3-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 408517
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O4S/c1-19-11-18-14-10-12(4-5-13(14)16(19)22)15(21)17-6-9-25(23,24)20-7-2-3-8-20/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,21)
• InChIKey: XHWJBKGASKJVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.941841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67904955
• LogD (pH = 7.4): -0.67870593
• Log P: -0.6787014
• 摩尔折射率: 95.3273 cm^3
• 极化性: 35.402634 Å^3
• 极化表面积: 99.15 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: 1
• Log P: -0.31
• LOG S: -2.9
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4