N-(3,5-dimethylphenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide

• ChemBase编号: 783191
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)Nc2cc(cc(c2)C)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-14-8-15(2)10-18(9-14)21-20(23)22-11-19(12-22)24-13-17-7-5-4-6-16(17)3/h4-10,19H,11-13H2,1-3H3,(H,21,23)
• InChIKey: VVFOAJFNANRDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-3-[(2-methylbenzyl)oxy]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4307666
• LogD (pH = 7.4): 4.430766
• Log P: 4.4307666
• 摩尔折射率: 97.872 cm^3
• 极化性: 36.71705 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4