2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methoxyphenol

• ChemBase编号: 581791
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: N1(C(=O)c2c(ccc(c2)OC)O)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CC(C1)Oc1ccccc1CC)O
• InChI: InChI=1S/C19H21NO4/c1-3-13-6-4-5-7-18(13)24-15-11-20(12-15)19(22)16-10-14(23-2)8-9-17(16)21/h4-10,15,21H,3,11-12H2,1-2H3
• InChIKey: NYVSCLYGUXXJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methoxyphenol
• IUPAC传统名: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methoxyphenol
• 别名: 2-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.602513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9499428
• LogD (pH = 7.4): 3.9240425
• Log P: 3.9502835
• 摩尔折射率: 91.2695 cm^3
• 极化性: 34.961277 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: 3.19
• LOG S: -3.73
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5