(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase编号: 415008
• 分子式: C20H17F3N4OS
• 平均质量: 418.4353896
• 单一同位素质量: 418.10751684
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H17F3N4OS/c1-12-18(11-27(2)10-13-3-8-16-17(9-13)26-29-25-16)24-19(28-12)14-4-6-15(7-5-14)20(21,22)23/h3-9H,10-11H2,1-2H3
• InChIKey: APHIRDIURDQCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2491632
• LogD (pH = 7.4): 4.7124977
• Log P: 4.908288
• 摩尔折射率: 116.1079 cm^3
• 极化性: 40.434265 Å^3
• 极化表面积: 55.05 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: 4.72
• LOG S: -4.86
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5