4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 825295
• 分子式: C20H18F3N3O2
• 平均质量: 389.3710296
• 单一同位素质量: 389.13511149
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCOc2c(C1)cccc2)(F)F
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)16-6-3-4-14(10-16)11-18-24-19(28-25-18)13-26-8-9-27-17-7-2-1-5-15(17)12-26/h1-7,10H,8-9,11-13H2
• InChIKey: YAAHAUORSQWOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.006985
• LogD (pH = 7.4): 4.435263
• Log P: 4.4446754
• 摩尔折射率: 98.9706 cm^3
• 极化性: 36.290047 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.06
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4