N-(2,3-dihydro-1H-inden-4-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 418686
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: s1c(C(=O)Nc2c3c(ccc2)CCC3)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H20N2OS/c21-18(17-10-9-16(22-17)15-8-3-11-19-15)20-14-7-2-5-12-4-1-6-13(12)14/h2,5,7,9-10,15,19H,1,3-4,6,8,11H2,(H,20,21)
• InChIKey: PAZQREGESLKLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.495452
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9887563
• LogD (pH = 7.4): 2.174721
• Log P: 4.1420503
• 摩尔折射率: 91.6059 cm^3
• 极化性: 34.40781 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 3.29
• LOG S: -4.29
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3