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

• ChemBase编号: 581330
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(sc2c(c1)cc(NC(=O)N[C@H](C(=O)N)C(C)C)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N)C(C)C)Nc1ccc2c(c1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-9(2)14(15(18)22)20-17(24)19-11-5-6-12-10(7-11)8-13(25-12)16(23)21(3)4/h5-9,14H,1-4H3,(H2,18,22)(H2,19,20,24)/t14-/m0/s1
• InChIKey: PSCAFZSLEZENNQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
• 别名: 5-[({[(1S)-1-(aminocarbonyl)-2-methylpropyl]amino}carbonyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.288027
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5348434
• LogD (pH = 7.4): 1.534843
• Log P: 1.5348436
• 摩尔折射率: 97.8867 cm^3
• 极化性: 37.640564 Å^3
• 极化表面积: 104.53 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: 3
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.98
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5