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

• ChemBase编号: 352101
• 分子式: C20H17ClF2N2O2
• 平均质量: 390.8109864
• 单一同位素质量: 390.09466191
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCOc2c(C1)cc(Cl)cc2)F
• InChI: InChI=1S/C20H17ClF2N2O2/c1-12-18(24-20(27-12)16-9-15(22)3-4-17(16)23)11-25-6-7-26-19-5-2-14(21)8-13(19)10-25/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: TUHLRMNBGXVTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(2,5-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): 3.9869375
• LogD (pH = 7.4): 4.436872
• Log P: 4.447063
• 摩尔折射率: 109.3836 cm^3
• 极化性: 38.02537 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: 4.89
• LOG S: -4.64
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3