N-[3-(ethylcarbamoyl)-2-methylphenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 557043
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1c(c(C(=O)NCC)ccc1)C
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H26N4O3/c1-4-21-19(25)15-8-7-9-16(14(15)3)22-20(26)24-11-6-5-10-18(24)17-12-13(2)27-23-17/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: MTQBFDPEJSPSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(ethylcarbamoyl)-2-methylphenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)-2-methylphenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-{3-[(ethylamino)carbonyl]-2-methylphenyl}-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.208828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7016814
• LogD (pH = 7.4): 2.701682
• Log P: 2.7016826
• 摩尔折射率: 105.7254 cm^3
• 极化性: 38.62908 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4