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

• ChemBase编号: 517258
• 分子式: C18H19F2NO2
• 平均质量: 319.3457664
• 单一同位素质量: 319.13838529
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CC(C)Oc2c(C1)cccc2)F
• InChI: InChI=1S/C18H19F2NO2/c1-13-10-21(12-15-4-2-3-5-17(15)22-13)11-14-6-8-16(9-7-14)23-18(19)20/h2-9,13,18H,10-12H2,1H3
• InChIKey: IFARWKBLZIHDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(difluoromethoxy)phenyl]methyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[4-(difluoromethoxy)phenyl]methyl}-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(difluoromethoxy)benzyl]-2-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): 2.2652204
• LogD (pH = 7.4): 3.9843311
• Log P: 4.4955816
• 摩尔折射率: 84.5984 cm^3
• 极化性: 32.51567 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.37
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4