N-(3,4-dimethoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 620887
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)Nc2cc(c(cc2)OC)OC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C20H24N2O4/c1-4-14-7-5-6-8-17(14)26-16-12-22(13-16)20(23)21-15-9-10-18(24-2)19(11-15)25-3/h5-11,16H,4,12-13H2,1-3H3,(H,21,23)
• InChIKey: OKSXSLOLADESAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-3-(2-ethylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.499702
• LogD (pH = 7.4): 3.4997017
• Log P: 3.499702
• 摩尔折射率: 100.2131 cm^3
• 极化性: 38.216606 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.66
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6