N-[2-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide

• ChemBase编号: 605739
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C21H29N3O2/c1-15-5-4-6-19(13-15)21-23-20(16(2)26-21)14-24-11-8-18(9-12-24)7-10-22-17(3)25/h4-6,13,18H,7-12,14H2,1-3H3,(H,22,25)
• InChIKey: XFGJJDAYTXEZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• 别名: N-[2-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.502267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.046066515
• LogD (pH = 7.4): 1.7268524
• Log P: 2.5329988
• 摩尔折射率: 114.402 cm^3
• 极化性: 40.534054 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.82
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6