3-{[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)carbamoyl]amino}-2-methyl-N-(2-methylpropyl)benzamide

• ChemBase编号: 393815
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1c(c(C(=O)NCC(C)C)ccc1)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C17H23N3O4S/c1-11(2)9-18-16(21)14-5-4-6-15(12(14)3)20-17(22)19-13-7-8-25(23,24)10-13/h4-8,11,13H,9-10H2,1-3H3,(H,18,21)(H2,19,20,22)
• InChIKey: YJRZNZFSWPDKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}-2-methyl-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}-2-methyl-N-(2-methylpropyl)benzamide
• 别名: 3-({[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}amino)-N-isobutyl-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.362031
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0293757
• LogD (pH = 7.4): 1.0293756
• Log P: 1.029376
• 摩尔折射率: 97.716 cm^3
• 极化性: 37.090466 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.87
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5