4-[(2,4-difluorophenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 602421
• 分子式: C18H19F2NO2
• 平均质量: 319.3457664
• 单一同位素质量: 319.13838529
• SMILES: N1(Cc2c(cc(cc2)F)F)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2NO2/c1-12-9-21(10-13-3-5-15(19)7-17(13)20)11-14-4-6-16(22-2)8-18(14)23-12/h3-8,12H,9-11H2,1-2H3
• InChIKey: VOZRYIWYNSVIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-difluorophenyl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,4-difluorophenyl)methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,4-difluorobenzyl)-8-methoxy-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): 3.0188463
• LogD (pH = 7.4): 3.8233361
• Log P: 3.854227
• 摩尔折射率: 85.0223 cm^3
• 极化性: 32.44936 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -2.88
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2