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

• ChemBase编号: 756620
• 分子式: C20H18F2N2O2
• 平均质量: 356.3659264
• 单一同位素质量: 356.13363427
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)cccc2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H18F2N2O2/c1-13-18(23-20(26-13)16-7-6-15(21)10-17(16)22)12-24-8-9-25-19-5-3-2-4-14(19)11-24/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: AQRNRCMURJSNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[2-(2,4-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): 2.740528
• LogD (pH = 7.4): 3.7833238
• Log P: 3.8430183
• 摩尔折射率: 104.5788 cm^3
• 极化性: 36.114994 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: -4.01
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3