N-(2,4-dimethoxyphenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide

• ChemBase编号: 702602
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N1CC(C1)OCc1c(C)cccc1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H24N2O4/c1-14-6-4-5-7-15(14)13-26-17-11-22(12-17)20(23)21-18-9-8-16(24-2)10-19(18)25-3/h4-10,17H,11-13H2,1-3H3,(H,21,23)
• InChIKey: HKTOFANIWRDVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[(2-methylbenzyl)oxy]azetidine-1-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 100.716 cm^3
• 极化性: 38.22727 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
• Acid pKa: 12.175654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0885813
• LogD (pH = 7.4): 3.0885744
• Log P: 3.0885813