4-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-3-methyl-N-(propan-2-yl)benzamide

• ChemBase编号: 817347
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1c(cc(C(=O)NC(C)C)cc1)C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)C)NC(=O)NCCNS(=O)(=O)C)C
• InChI: InChI=1S/C15H24N4O4S/c1-10(2)18-14(20)12-5-6-13(11(3)9-12)19-15(21)16-7-8-17-24(4,22)23/h5-6,9-10,17H,7-8H2,1-4H3,(H,18,20)(H2,16,19,21)
• InChIKey: CLEGBAGCOYZUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-3-methyl-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-4-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-3-methylbenzamide
• 别名: N-isopropyl-3-methyl-4-{[({2-[(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.505847
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.020891571
• LogD (pH = 7.4): -0.020921161
• Log P: -0.02089095
• 摩尔折射率: 93.6727 cm^3
• 极化性: 35.54633 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.66
• LOG S: -2.36
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6