2-methanesulfonamido-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 542919
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: S(=O)(=O)(NC(C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C14H18N4O4S/c1-9(17-23(3,21)22)14(20)18(2)8-12-15-11-7-5-4-6-10(11)13(19)16-12/h4-7,9,17H,8H2,1-3H3,(H,15,16,19)
• InChIKey: KCPPKCXEGAPQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: 2-methanesulfonamido-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• 别名: N~1~-methyl-N~2~-(methylsulfonyl)-N~1~-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]alaninamide

理论计算性质

JChem

• Acid pKa: 9.527137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1500901
• LogD (pH = 7.4): -1.1524632
• Log P: -1.1496469
• 摩尔折射率: 85.9885 cm^3
• 极化性: 32.66707 Å^3
• 极化表面积: 107.94 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: -0.5
• LOG S: -2.55
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 4