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

• ChemBase编号: 589991
• 分子式: C21H19F3N2O2
• 平均质量: 388.3829696
• 单一同位素质量: 388.13986252
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCOc2c(C1)cccc2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O2/c1-14-18(13-26-10-11-27-19-5-3-2-4-16(19)12-26)25-20(28-14)15-6-8-17(9-7-15)21(22,23)24/h2-9H,10-13H2,1H3
• InChIKey: BRHKDBFYBFFNBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2289145
• LogD (pH = 7.4): 4.3596005
• Log P: 4.435463
• 摩尔折射率: 110.1197 cm^3
• 极化性: 37.756443 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.97
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3