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

• ChemBase编号: 720850
• 分子式: C18H14F3N5O2
• 平均质量: 389.3312696
• 单一同位素质量: 389.10995937
• SMILES: n1c(noc1CN(Cc1cc2c(non2)cc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H14F3N5O2/c1-26(9-11-2-7-14-15(8-11)24-28-23-14)10-16-22-17(25-27-16)12-3-5-13(6-4-12)18(19,20)21/h2-8H,9-10H2,1H3
• InChIKey: OGQLZMGSNGPFNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1101532
• LogD (pH = 7.4): 4.2870865
• Log P: 4.3730493
• 摩尔折射率: 106.618 cm^3
• 极化性: 36.05738 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.01
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5