N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(3-methylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 651774
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1CC(C1)Oc1cc(ccc1)C)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N1CC(C1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-5-4-6-17(9-14)28-18-11-24(12-18)21(26)23-19-10-16(8-7-15(19)2)22-20(25)13-27-3/h4-10,18H,11-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: UNQYWJSXPPGQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
• 别名: N-{5-[(methoxyacetyl)amino]-2-methylphenyl}-3-(3-methylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.845614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9474862
• LogD (pH = 7.4): 2.9474847
• Log P: 2.9474862
• 摩尔折射率: 109.0433 cm^3
• 极化性: 40.52544 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.37
• LOG S: -4.02
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6