5-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 722930
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H21N3O3S/c1-22-14-6-5-13(26-2)10-12(14)11-16(22)20(25)23-9-3-4-15(23)17-7-8-18(27-17)19(21)24/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,21,24)
• InChIKey: HHUJWYAXCBFECG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.442005
• LogD (pH = 7.4): 2.4420052
• Log P: 2.442005
• 摩尔折射率: 104.8299 cm^3
• 极化性: 40.38676 Å^3
• 极化表面积: 77.56 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: 1
• Log P: 2.42
• LOG S: -4.06
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4