2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 498299
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCSc1ccccn1
• InChI: InChI=1S/C18H20N2OS/c21-17(19-11-12-22-18-7-3-4-10-20-18)13-15-9-8-14-5-1-2-6-16(14)15/h1-7,10,15H,8-9,11-13H2,(H,19,21)
• InChIKey: AEEXSRMNNSLGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-pyridinylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.534976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3524773
• LogD (pH = 7.4): 3.3560033
• Log P: 3.3560486
• 摩尔折射率: 91.6808 cm^3
• 极化性: 35.38243 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.16
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6