N-(6-chloro-2-methylpyridin-3-yl)-3-(2-ethylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 573632
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)Nc2c(nc(cc2)Cl)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-3-13-6-4-5-7-16(13)24-14-10-22(11-14)18(23)21-15-8-9-17(19)20-12(15)2/h4-9,14H,3,10-11H2,1-2H3,(H,21,23)
• InChIKey: UOLXFEGZVCOJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-3-(2-ethylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-3-(2-ethylphenoxy)azetidine-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-3-(2-ethylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.27287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5529463
• LogD (pH = 7.4): 3.5529585
• Log P: 3.5529642
• 摩尔折射率: 95.5874 cm^3
• 极化性: 35.984646 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: 3.66
• LOG S: -4.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4