N,N-dimethyl-5-[1-(1-methyl-1H-indole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 504298
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N(C)C)cc3)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H23N3O2S/c1-22(2)21(26)19-11-10-18(27-19)17-9-6-12-24(17)20(25)15-13-23(3)16-8-5-4-7-14(15)16/h4-5,7-8,10-11,13,17H,6,9,12H2,1-3H3
• InChIKey: HKCYBRGIGZLGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-(1-methyl-1H-indole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[1-(1-methylindole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{1-[(1-methyl-1H-indol-3-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.127027
• LogD (pH = 7.4): 3.1270273
• Log P: 3.1270273
• 摩尔折射率: 108.2826 cm^3
• 极化性: 41.54203 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3