1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxypropan-1-one

• ChemBase编号: 862087
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1(C(=O)CCO)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: OCCC(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C14H19NO3/c1-10-4-3-5-11(2)14(10)18-12-8-15(9-12)13(17)6-7-16/h3-5,12,16H,6-9H2,1-2H3
• InChIKey: OJYFUEOSXNOFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxypropan-1-one
• 别名: 3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.395963
• LogD (pH = 7.4): 1.395963
• Log P: 1.395963
• 摩尔折射率: 68.9967 cm^3
• 极化性: 26.691133 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: 1.31
• LOG S: -2.14
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4