3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 786892
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C18H19NO4/c1-12-14(6-5-7-15(12)20)18(21)19-10-13(11-19)23-17-9-4-3-8-16(17)22-2/h3-9,13,20H,10-11H2,1-2H3
• InChIKey: NLQAZZPWOWEEKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2765875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8556426
• LogD (pH = 7.4): 2.850017
• Log P: 2.8557148
• 摩尔折射率: 86.6685 cm^3
• 极化性: 33.124607 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4