N,N-dimethyl-5-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)-1-benzothiophene-2-carboxamide

• ChemBase编号: 676966
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc2c(c1)cc(NC(=O)NCCCN1CCCC1)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)NCCCN1CCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-22(2)18(24)17-13-14-12-15(6-7-16(14)26-17)21-19(25)20-8-5-11-23-9-3-4-10-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H2,20,21,25)
• InChIKey: BDTJUUQYWOMFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)-1-benzothiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)-1-benzothiophene-2-carboxamide
• 别名: N,N-dimethyl-5-({[(3-pyrrolidin-1-ylpropyl)amino]carbonyl}amino)-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.371756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4323092
• LogD (pH = 7.4): -0.0018636263
• Log P: 1.8919451
• 摩尔折射率: 106.9159 cm^3
• 极化性: 40.887653 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6