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

• ChemBase编号: 862150
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H18N2O2S/c1-12(20)16-10-14(11-22-16)17(21)18-7-9-19-8-6-13-4-2-3-5-15(13)19/h2-5,10-11H,6-9H2,1H3,(H,18,21)
• InChIKey: RMLLTZZRNFCCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(2,3-dihydroindol-1-yl)ethyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.138842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4604232
• LogD (pH = 7.4): 2.4676514
• Log P: 2.4677444
• 摩尔折射率: 89.153 cm^3
• 极化性: 32.88114 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.21
• LOG S: -3.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5