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

• ChemBase编号: 553064
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: n1c(oc(c1CN1Cc2c(OCC1)cccc2)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H18F2N2O2/c1-13-18(23-20(26-13)15-8-16(21)10-17(22)9-15)12-24-6-7-25-19-5-3-2-4-14(19)11-24/h2-5,8-10H,6-7,11-12H2,1H3
• InChIKey: RSCXJWOLDLZIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[2-(3,5-difluorophenyl)-5-methyl-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): 2.7066033
• LogD (pH = 7.4): 3.778412
• Log P: 3.8430183
• 摩尔折射率: 104.5788 cm^3
• 极化性: 36.11302 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.18
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3