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

• ChemBase编号: 565361
• 分子式: C21H20FN3O2S
• 平均质量: 397.4658032
• 单一同位素质量: 397.12602612
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN(Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C21H20FN3O2S/c1-13-18(24-21(27-13)15-9-8-14(26-3)10-16(15)22)11-25(2)12-20-23-17-6-4-5-7-19(17)28-20/h4-10H,11-12H2,1-3H3
• InChIKey: IONWMSCFVVQJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3274744
• LogD (pH = 7.4): 4.0601044
• Log P: 4.0852337
• 摩尔折射率: 116.7291 cm^3
• 极化性: 42.456047 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.06
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5