N-(2,5-dimethylphenyl)-3-[2-(3-methoxyphenyl)azetidin-1-yl]propanamide

• ChemBase编号: 660606
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(CC1)c1cc(OC)ccc1)CCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1CCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C21H26N2O2/c1-15-7-8-16(2)19(13-15)22-21(24)10-12-23-11-9-20(23)17-5-4-6-18(14-17)25-3/h4-8,13-14,20H,9-12H2,1-3H3,(H,22,24)
• InChIKey: YXQXOYIYJSFEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-[2-(3-methoxyphenyl)azetidin-1-yl]propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-[2-(3-methoxyphenyl)azetidin-1-yl]propanamide
• 别名: N-(2,5-dimethylphenyl)-3-[2-(3-methoxyphenyl)azetidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.30459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.248459
• LogD (pH = 7.4): 3.0225852
• Log P: 3.8813138
• 摩尔折射率: 102.7742 cm^3
• 极化性: 39.021126 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6