3-[2-(3-methoxyphenyl)azetidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

• ChemBase编号: 452075
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CC(=O)Nc2ccc(cc2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O3/c1-14-6-8-16(9-7-14)21-19(23)13-20(24)22-11-10-18(22)15-4-3-5-17(12-15)25-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,23)
• InChIKey: RACMNHXZVTUNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)azetidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[2-(3-methoxyphenyl)azetidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
• 别名: 3-[2-(3-methoxyphenyl)azetidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.142558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7720191
• LogD (pH = 7.4): 2.7720184
• Log P: 2.7720191
• 摩尔折射率: 97.5643 cm^3
• 极化性: 36.92553 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5