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

• ChemBase编号: 827813
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H21NO4/c1-3-13-6-4-5-7-17(13)24-15-11-20(12-15)19(22)14-8-9-18(23-2)16(21)10-14/h4-10,15,21H,3,11-12H2,1-2H3
• InChIKey: YSNDJWPOIMZPLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2668495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3002095
• LogD (pH = 7.4): 3.294465
• Log P: 3.3002834
• 摩尔折射率: 91.2695 cm^3
• 极化性: 34.96101 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: 2.68
• LOG S: -3.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5