2-(2,3-dihydro-1H-inden-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase编号: 518059
• 分子式: C17H20N2OS2
• 平均质量: 332.4835
• 单一同位素质量: 332.10170527
• SMILES: n1c(csc1CSC)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H20N2OS2/c1-21-11-17-19-14(10-22-17)9-18-16(20)8-13-7-6-12-4-2-3-5-15(12)13/h2-5,10,13H,6-9,11H2,1H3,(H,18,20)
• InChIKey: NJZSKIUUEIZUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.128816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.010338
• LogD (pH = 7.4): 3.0103874
• Log P: 3.010388
• 摩尔折射率: 92.6928 cm^3
• 极化性: 35.889057 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: 2.97
• LOG S: -4.16
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6