2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 699304
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(n(c(cn1)CNC(=O)CC1c2c(CC1)cccc2)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3OS/c1-20-14(11-19-17(20)22-2)10-18-16(21)9-13-8-7-12-5-3-4-6-15(12)13/h3-6,11,13H,7-10H2,1-2H3,(H,18,21)
• InChIKey: XRVMPKRLUZRTQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7763922
• LogD (pH = 7.4): 2.869797
• Log P: 2.8711581
• 摩尔折射率: 91.0469 cm^3
• 极化性: 34.8499 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5