3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 689460
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: n1c(csc1CSC)CNC(=O)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C16H17N3O2S2/c1-22-9-15-18-12(8-23-15)7-17-16(21)19-11-3-4-13-10(6-11)2-5-14(13)20/h3-4,6,8H,2,5,7,9H2,1H3,(H2,17,19,21)
• InChIKey: KEQLJRPDBQRGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 3-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.932003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1657243
• LogD (pH = 7.4): 2.1657722
• Log P: 2.165774
• 摩尔折射率: 94.3818 cm^3
• 极化性: 35.332417 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.07
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5