[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase编号: 372955
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C23H26N4OS/c1-14-10-19-20(11-15(14)2)25-22(24-19)13-27(4)12-21-16(3)28-23(26-21)17-6-8-18(29-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,24,25)
• InChIKey: TWTHANZZDYHDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.960404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.187972
• LogD (pH = 7.4): 4.8797855
• Log P: 4.901295
• 摩尔折射率: 130.7306 cm^3
• 极化性: 47.764244 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.79
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5