N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-benzothiophene-2-carboxamide

• ChemBase编号: 397467
• 分子式: C17H12N2O2S
• 平均质量: 308.35438
• 单一同位素质量: 308.06194863
• SMILES: c1(sc2c(c1)cccc2)C(=O)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C17H12N2O2S/c20-16-9-11-7-12(5-6-13(11)19-16)18-17(21)15-8-10-3-1-2-4-14(10)22-15/h1-8H,9H2,(H,18,21)(H,19,20)
• InChIKey: PFCUWCNAKWETHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(2-oxo-1,3-dihydroindol-5-yl)-1-benzothiophene-2-carboxamide
• 别名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.377378
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.172399
• LogD (pH = 7.4): 3.1723948
• Log P: 3.1723993
• 摩尔折射率: 88.2426 cm^3
• 极化性: 33.26656 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.53
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2