2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-methylpentan-1-one

• ChemBase编号: 713286
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(C(=O)C(CC(C)C)O)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C(CC(C)C)O
• InChI: InChI=1S/C16H23NO4/c1-11(2)8-13(18)16(19)17-9-12(10-17)21-15-7-5-4-6-14(15)20-3/h4-7,11-13,18H,8-10H2,1-3H3
• InChIKey: YFHFPSPXTYFATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-methylpentan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-methylpentan-1-one
• 别名: 1-[3-(2-methoxyphenoxy)-1-azetidinyl]-4-methyl-1-oxo-2-pentanol

理论计算性质

JChem

• Acid pKa: 13.162705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7973106
• LogD (pH = 7.4): 1.7973099
• Log P: 1.7973106
• 摩尔折射率: 78.8456 cm^3
• 极化性: 31.21158 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: 1.8
• LOG S: -2.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6