(4aR,8aR)-4-{[2-(difluoromethoxy)phenyl]methyl}-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 761117
• 分子式: C16H21F2NO2
• 平均质量: 297.3402464
• 单一同位素质量: 297.15403536
• SMILES: N1(Cc2c(OC(F)F)cccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: FC(Oc1ccccc1CN1CCO[C@H]2[C@H]1CCCC2)F
• InChI: InChI=1S/C16H21F2NO2/c17-16(18)21-14-7-3-1-5-12(14)11-19-9-10-20-15-8-4-2-6-13(15)19/h1,3,5,7,13,15-16H,2,4,6,8-11H2/t13-,15-/m1/s1
• InChIKey: MEZBYRIGBZYSRO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-{[2-(difluoromethoxy)phenyl]methyl}-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-{[2-(difluoromethoxy)phenyl]methyl}-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[2-(difluoromethoxy)benzyl]octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4641082
• LogD (pH = 7.4): 3.7598906
• Log P: 3.879698
• 摩尔折射率: 76.2307 cm^3
• 极化性: 29.616528 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: 2.82
• LOG S: -2.77
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4