5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 459893
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c1(sc2c(c1)cc(NC(=O)NCCNS(=O)(=O)C)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S2/c1-19(2)14(20)13-9-10-8-11(4-5-12(10)24-13)18-15(21)16-6-7-17-25(3,22)23/h4-5,8-9,17H,6-7H2,1-3H3,(H2,16,18,21)
• InChIKey: DVPNHRPNYFMVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{[({2-[(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.511022
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.07555542
• LogD (pH = 7.4): -0.075584866
• Log P: -0.075555034
• 摩尔折射率: 97.485 cm^3
• 极化性: 38.113647 Å^3
• 极化表面积: 107.61 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: 0.55
• LOG S: -2.47
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5