1-{[3-(difluoromethoxy)phenyl]methyl}-3-(3-methoxyphenoxy)azetidine

• ChemBase编号: 476535
• 分子式: C18H19F2NO3
• 平均质量: 335.3451664
• 单一同位素质量: 335.13329991
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H19F2NO3/c1-22-14-5-3-7-16(9-14)23-17-11-21(12-17)10-13-4-2-6-15(8-13)24-18(19)20/h2-9,17-18H,10-12H2,1H3
• InChIKey: KNMQWAQIJVPJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(difluoromethoxy)phenyl]methyl}-3-(3-methoxyphenoxy)azetidine
• IUPAC传统名: 1-{[3-(difluoromethoxy)phenyl]methyl}-3-(3-methoxyphenoxy)azetidine
• 别名: 1-[3-(difluoromethoxy)benzyl]-3-(3-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1160848
• LogD (pH = 7.4): 4.0178
• Log P: 4.05835
• 摩尔折射率: 85.7894 cm^3
• 极化性: 33.23096 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.2
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7