N-(4-chloro-3-methylphenyl)-2-({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amino)acetamide

• ChemBase编号: 454801
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: n1c(cc(o1)CNCC(=O)Nc1cc(c(cc1)Cl)C)c1cnccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H17ClN4O2/c1-12-7-14(4-5-16(12)19)22-18(24)11-21-10-15-8-17(23-25-15)13-3-2-6-20-9-13/h2-9,21H,10-11H2,1H3,(H,22,24)
• InChIKey: PICDLPNHNABWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amino)acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amino)acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-{[(3-pyridin-3-ylisoxazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.475035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2610874
• LogD (pH = 7.4): 2.5483587
• Log P: 2.6612957
• 摩尔折射率: 97.4407 cm^3
• 极化性: 37.832283 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 2.7
• LOG S: -4.1
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6