N-(5-acetyl-2-methoxyphenyl)-3-(3-methylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 610164
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(N1CC(C1)Oc1cc(ccc1)C)Nc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CC(C1)Oc1cccc(c1)C)C(=O)C
• InChI: InChI=1S/C20H22N2O4/c1-13-5-4-6-16(9-13)26-17-11-22(12-17)20(24)21-18-10-15(14(2)23)7-8-19(18)25-3/h4-10,17H,11-12H2,1-3H3,(H,21,24)
• InChIKey: BFWPANVWYPMXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetyl-2-methoxyphenyl)-3-(3-methylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(5-acetyl-2-methoxyphenyl)-3-(3-methylphenoxy)azetidine-1-carboxamide
• 别名: N-(5-acetyl-2-methoxyphenyl)-3-(3-methylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7704518
• LogD (pH = 7.4): 2.7704318
• Log P: 2.7704523
• 摩尔折射率: 99.5517 cm^3
• 极化性: 37.594845 Å^3
• 极化表面积: 67.87 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: 2.68
• LOG S: -4.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5