N-(4-{2-[2-(3-methoxyphenyl)azetidin-1-yl]acetamido}phenyl)-N-methylacetamide

• ChemBase编号: 365118
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(CC1)c1cc(OC)ccc1)CC(=O)Nc1ccc(N(C(=O)C)C)cc1
• Canonical SMILES: COc1cccc(c1)C1CCN1CC(=O)Nc1ccc(cc1)N(C(=O)C)C
• InChI: InChI=1S/C21H25N3O3/c1-15(25)23(2)18-9-7-17(8-10-18)22-21(26)14-24-12-11-20(24)16-5-4-6-19(13-16)27-3/h4-10,13,20H,11-12,14H2,1-3H3,(H,22,26)
• InChIKey: HZDLFFYHJXIFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[2-(3-methoxyphenyl)azetidin-1-yl]acetamido}phenyl)-N-methylacetamide
• IUPAC传统名: N-(4-{2-[2-(3-methoxyphenyl)azetidin-1-yl]acetamido}phenyl)-N-methylacetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-[2-(3-methoxyphenyl)azetidin-1-yl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.6800982
• Log P: 1.7192348
• 摩尔折射率: 105.9713 cm^3
• 极化性: 40.35704 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.593436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7912025

Provided by Chembridge

• Log P: 1.98
• LOG S: -3.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1