2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methoxyphenol

• ChemBase编号: 560347
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C19H21NO4/c1-3-13-5-4-6-15(9-13)24-16-11-20(12-16)19(22)17-8-7-14(23-2)10-18(17)21/h4-10,16,21H,3,11-12H2,1-2H3
• InChIKey: QYGRTEVGHJYLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methoxyphenol
• IUPAC传统名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methoxyphenol
• 别名: 2-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.086437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.949168
• LogD (pH = 7.4): 3.869671
• Log P: 3.9502835
• 摩尔折射率: 91.2695 cm^3
• 极化性: 34.96071 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5