2,3,5,6-tetramethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)benzamide

• ChemBase编号: 630183
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H25N3OS/c1-11-8-12(2)14(4)17(13(11)3)18(22)19-6-7-23-9-16-15(5)20-10-21-16/h8,10H,6-7,9H2,1-5H3,(H,19,22)(H,20,21)
• InChIKey: RDLBFFRSAIJULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)benzamide
• 别名: 2,3,5,6-tetramethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.144872
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.51253
• LogD (pH = 7.4): 3.241915
• Log P: 3.2913058
• 摩尔折射率: 99.5634 cm^3
• 极化性: 36.97736 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.89
• LOG S: -4.09
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6