2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)acetamide

• ChemBase编号: 623274
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H23N3OS/c1-13-17(21-12-20-13)11-23-9-8-19-18(22)10-15-7-6-14-4-2-3-5-16(14)15/h2-5,12,15H,6-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SFBNSEYORMCIJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.145591
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2202935
• LogD (pH = 7.4): 1.9496781
• Log P: 1.9990689
• 摩尔折射率: 95.8386 cm^3
• 极化性: 36.6963 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.22
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7