2-(3-chloro-4-hydroxyphenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 761665
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H18ClNO3/c1-12-4-2-3-5-17(12)23-14-10-20(11-14)18(22)9-13-6-7-16(21)15(19)8-13/h2-8,14,21H,9-11H2,1H3
• InChIKey: CPJJVBYPCRSHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 2-chloro-4-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5960085
• LogD (pH = 7.4): 3.4869008
• Log P: 3.5975962
• 摩尔折射率: 89.0615 cm^3
• 极化性: 34.548557 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.0
• LOG S: -3.6
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4