3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methyl-4-phenylpyridine

• ChemBase编号: 425578
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: C(=O)(N1C(CC1)c1cc(OC)ccc1)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C23H22N2O2/c1-16-22(20(11-13-24-16)17-7-4-3-5-8-17)23(26)25-14-12-21(25)18-9-6-10-19(15-18)27-2/h3-11,13,15,21H,12,14H2,1-2H3
• InChIKey: RXZKTYGYGOGBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methyl-4-phenylpyridine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-methyl-4-phenylpyridine
• 别名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2-methyl-4-phenylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2418933
• LogD (pH = 7.4): 3.3456528
• Log P: 3.347165
• 摩尔折射率: 106.143 cm^3
• 极化性: 41.92186 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4