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

• ChemBase编号: 790893
• 分子式: C15H15ClN2OS
• 平均质量: 306.8104
• 单一同位素质量: 306.05936179
• SMILES: c1(c(ccs1)Cl)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1sccc1Cl)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C15H15ClN2OS/c16-12-6-10-20-14(12)15(19)17-7-9-18-8-5-11-3-1-2-4-13(11)18/h1-4,6,10H,5,7-9H2,(H,17,19)
• InChIKey: LUBQSENZYODHFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.970632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5068212
• LogD (pH = 7.4): 3.5140474
• Log P: 3.5141416
• 摩尔折射率: 83.555 cm^3
• 极化性: 31.043285 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.91
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4