N-(4-methoxy-2-methylphenyl)-3-(2-methoxyphenoxy)azetidine-1-carboxamide

• ChemBase编号: 740968
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)Nc2c(cc(cc2)OC)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C19H22N2O4/c1-13-10-14(23-2)8-9-16(13)20-19(22)21-11-15(12-21)25-18-7-5-4-6-17(18)24-3/h4-10,15H,11-12H2,1-3H3,(H,20,22)
• InChIKey: XOCYTBQGRIYGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(2-methoxyphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(2-methoxyphenoxy)azetidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-(2-methoxyphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.218864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0551333
• LogD (pH = 7.4): 3.0551333
• Log P: 3.0551333
• 摩尔折射率: 95.6121 cm^3
• 极化性: 36.378357 Å^3
• 极化表面积: 60.03 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: 2.32
• LOG S: -3.68
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5