2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 702596
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: n1[nH]c(cn1)SCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H18N4OS/c20-14(16-7-8-21-15-10-17-19-18-15)9-12-6-5-11-3-1-2-4-13(11)12/h1-4,10,12H,5-9H2,(H,16,20)(H,17,18,19)
• InChIKey: DFMSZAKDPQXFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9882187
• LogD (pH = 7.4): 1.7723078
• Log P: 1.9918625
• 摩尔折射率: 84.8219 cm^3
• 极化性: 32.207024 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6