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

• ChemBase编号: 640900
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(nc(c(o1)C)CN1C(CCNC(=O)C)CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C24H29N3O2/c1-17-23(16-27-15-6-5-10-20(27)13-14-25-18(2)28)26-24(29-17)22-12-7-9-19-8-3-4-11-21(19)22/h3-4,7-9,11-12,20H,5-6,10,13-16H2,1-2H3,(H,25,28)
• InChIKey: ADHPFKVYEPEOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.773396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52631414
• LogD (pH = 7.4): 2.3003018
• Log P: 3.14377
• 摩尔折射率: 125.5606 cm^3
• 极化性: 46.319027 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: 3.79
• LOG S: -3.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6