2-(2-chlorophenyl)-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 487800
• 分子式: C18H18ClNO4
• 平均质量: 347.79282
• 单一同位素质量: 347.09243574
• SMILES: N1(C(=O)C(c2c(Cl)cccc2)O)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C18H18ClNO4/c1-23-15-8-4-5-9-16(15)24-12-10-20(11-12)18(22)17(21)13-6-2-3-7-14(13)19/h2-9,12,17,21H,10-11H2,1H3
• InChIKey: UVVVTENVTKCDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 1-(2-chlorophenyl)-2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.2446375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5149102
• LogD (pH = 7.4): 2.514904
• Log P: 2.5149102
• 摩尔折射率: 89.8408 cm^3
• 极化性: 35.321716 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5