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

• ChemBase编号: 577524
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1CC(C1)OCc1c(C)cccc1)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C19H23N3O4/c1-13-6-4-5-7-14(13)12-26-15-10-22(11-15)19(23)20-16-8-9-17(24-2)21-18(16)25-3/h4-9,15H,10-12H2,1-3H3,(H,20,23)
• InChIKey: SRERNCQZMDSHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.278727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0598135
• LogD (pH = 7.4): 3.0597694
• Log P: 3.059824
• 摩尔折射率: 99.1861 cm^3
• 极化性: 37.355606 Å^3
• 极化表面积: 72.92 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.33
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6