N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 560776
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: S1C(C(=O)NCCCN2c3c(CC2)cccc3)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H22N2OS/c23-20(19-14-16-7-2-4-9-18(16)24-19)21-11-5-12-22-13-10-15-6-1-3-8-17(15)22/h1-4,6-9,19H,5,10-14H2,(H,21,23)
• InChIKey: PDYJPHJGRIQYCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.61899
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3886092
• LogD (pH = 7.4): 3.4455273
• Log P: 3.4463036
• 摩尔折射率: 101.5155 cm^3
• 极化性: 38.521755 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.56
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5