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

• ChemBase编号: 675881
• 分子式: C20H17F2N3OS
• 平均质量: 385.4302864
• 单一同位素质量: 385.10603962
• SMILES: n1c(oc(c1CN(Cc1nc2c(s1)cccc2)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)cc(c1)F)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H17F2N3OS/c1-12-17(24-20(26-12)13-7-14(21)9-15(22)8-13)10-25(2)11-19-23-16-5-3-4-6-18(16)27-19/h3-9H,10-11H2,1-2H3
• InChIKey: LKLVLTZEHVPSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzothiazol-2-ylmethyl)({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzothiazol-2-ylmethyl)({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1,3-benzothiazol-2-ylmethyl){[2-(3,5-difluorophenyl)-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): 3.6192765
• LogD (pH = 7.4): 4.359887
• Log P: 4.385607
• 摩尔折射率: 110.4823 cm^3
• 极化性: 39.60333 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: 4.22
• LOG S: -4.8
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5