(1,3-benzothiazol-2-ylmethyl)({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 843329
• 分子式: C20H18FN3OS
• 平均质量: 367.4398232
• 单一同位素质量: 367.11546143
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1F)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H18FN3OS/c1-13-17(23-20(25-13)14-7-3-4-8-15(14)21)11-24(2)12-19-22-16-9-5-6-10-18(16)26-19/h3-10H,11-12H2,1-2H3
• InChIKey: IXWIYPGRCXGNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzothiazol-2-ylmethyl)({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzothiazol-2-ylmethyl)({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1,3-benzothiazol-2-ylmethyl){[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4876783
• LogD (pH = 7.4): 4.217948
• Log P: 4.2429047
• 摩尔折射率: 110.2659 cm^3
• 极化性: 39.93928 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.25
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5