3-(2-fluorophenoxy)-N-(2,4,6-trimethylpyridin-3-yl)azetidine-1-carboxamide

• ChemBase编号: 450663
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(N1CC(C1)Oc1c(F)cccc1)Nc1c(nc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C18H20FN3O2/c1-11-8-12(2)20-13(3)17(11)21-18(23)22-9-14(10-22)24-16-7-5-4-6-15(16)19/h4-8,14H,9-10H2,1-3H3,(H,21,23)
• InChIKey: FAWNJAFYYMWCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxy)-N-(2,4,6-trimethylpyridin-3-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(2-fluorophenoxy)-N-(2,4,6-trimethylpyridin-3-yl)azetidine-1-carboxamide
• 别名: 3-(2-fluorophenoxy)-N-(2,4,6-trimethylpyridin-3-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.679454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.405228
• LogD (pH = 7.4): 2.4797058
• Log P: 2.5582457
• 摩尔折射率: 89.9282 cm^3
• 极化性: 33.651314 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3