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

• ChemBase编号: 859191
• 分子式: C19H16F3N5O2
• 平均质量: 403.3578496
• 单一同位素质量: 403.12560944
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N5O2/c1-27(10-13-5-6-15-16(8-13)25-29-24-15)11-18-23-17(26-28-18)9-12-3-2-4-14(7-12)19(20,21)22/h2-8H,9-11H2,1H3
• InChIKey: YHILZBBDZBETKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl({3-[3-(trifluoromethyl)benzyl]-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): 3.5275395
• LogD (pH = 7.4): 4.30707
• Log P: 4.3358274
• 摩尔折射率: 100.5532 cm^3
• 极化性: 37.163868 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.21
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6