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

• ChemBase编号: 705440
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(sc2c(c1)cc(NC(=O)NCC1(O)CCCCC1)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H25N3O3S/c1-22(2)17(23)16-11-13-10-14(6-7-15(13)26-16)21-18(24)20-12-19(25)8-4-3-5-9-19/h6-7,10-11,25H,3-5,8-9,12H2,1-2H3,(H2,20,21,24)
• InChIKey: JDTVCTVZUNSWHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.317119
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4404805
• LogD (pH = 7.4): 2.44048
• Log P: 2.4404807
• 摩尔折射率: 103.6865 cm^3
• 极化性: 39.990147 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4