N-[2-(1H-indol-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 425051
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: s1c(C(=O)NCCc2c[nH]c3c2cccc3)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3OS/c23-19(18-8-7-17(24-18)16-6-3-10-20-16)21-11-9-13-12-22-15-5-2-1-4-14(13)15/h1-2,4-5,7-8,12,16,20,22H,3,6,9-11H2,(H,21,23)
• InChIKey: BKTDEVURGZTCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.948099
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.06446144
• LogD (pH = 7.4): 1.20272
• Log P: 3.2286925
• 摩尔折射率: 97.6204 cm^3
• 极化性: 38.4759 Å^3
• 极化表面积: 56.92 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: 2
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.88
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5