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

• ChemBase编号: 501462
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN(Cc1nc2c(o1)cccc2)C)C
• InChI: InChI=1S/C20H18FN3O2/c1-13-17(23-20(25-13)14-7-9-15(21)10-8-14)11-24(2)12-19-22-16-5-3-4-6-18(16)26-19/h3-10H,11-12H2,1-2H3
• InChIKey: LKWVJWVOHAHTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzoxazol-2-ylmethyl)({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzoxazol-2-ylmethyl)({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1,3-benzoxazol-2-ylmethyl){[2-(4-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): 2.5847535
• LogD (pH = 7.4): 3.4159842
• Log P: 3.4492986
• 摩尔折射率: 105.8603 cm^3
• 极化性: 38.132217 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.71
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5