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

• ChemBase编号: 402337
• 分子式: C21H19F3N2O2
• 平均质量: 388.3829696
• 单一同位素质量: 388.13986252
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCOc2c(C1)cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O2/c1-14-18(13-26-9-10-27-19-8-3-2-5-16(19)12-26)25-20(28-14)15-6-4-7-17(11-15)21(22,23)24/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: BRILHUQHGUSLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-({5-methyl-2-[3-(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): 3.243678
• LogD (pH = 7.4): 4.362099
• Log P: 4.435463
• 摩尔折射率: 110.1197 cm^3
• 极化性: 37.757378 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