1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 848611
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C19H21NO3/c1-2-14-5-4-8-17(10-14)23-18-12-20(13-18)19(22)11-15-6-3-7-16(21)9-15/h3-10,18,21H,2,11-13H2,1H3
• InChIKey: WVBRBHPTUGZLPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4380703
• LogD (pH = 7.4): 3.434183
• Log P: 3.4381201
• 摩尔折射率: 88.8577 cm^3
• 极化性: 34.492523 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.44
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5