N-(2,6-dimethylpyridin-3-yl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide

• ChemBase编号: 745041
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CC(C1)OCc1c(C)cccc1)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)Nc1ccc(nc1C)C
• InChI: InChI=1S/C19H23N3O2/c1-13-6-4-5-7-16(13)12-24-17-10-22(11-17)19(23)21-18-9-8-14(2)20-15(18)3/h4-9,17H,10-12H2,1-3H3,(H,21,23)
• InChIKey: WWKSDVGBNHRPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylpyridin-3-yl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethylpyridin-3-yl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• 别名: N-(2,6-dimethylpyridin-3-yl)-3-[(2-methylbenzyl)oxy]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.524842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9823653
• LogD (pH = 7.4): 2.4383237
• Log P: 2.4489918
• 摩尔折射率: 94.8157 cm^3
• 极化性: 35.816967 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.89
• LOG S: -4.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4