3-(4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 712096
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H21NO4/c1-23-17-4-2-3-5-18(17)24-16-12-20(13-16)19(22)11-8-14-6-9-15(21)10-7-14/h2-7,9-10,16,21H,8,11-13H2,1H3
• InChIKey: ORTJZDWQNWWQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]propan-1-one
• 别名: 4-{3-[3-(2-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7669847
• LogD (pH = 7.4): 2.7636523
• Log P: 2.7670274
• 摩尔折射率: 90.2797 cm^3
• 极化性: 35.252335 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.99
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6