1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 460501
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-14-19(13-24-10-4-7-18(12-24)20(22)25)23-21(26-14)17-9-8-15-5-2-3-6-16(15)11-17/h2-3,5-6,8-9,11,18H,4,7,10,12-13H2,1H3,(H2,22,25)
• InChIKey: JOTVVFZIACAMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.847003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07797265
• LogD (pH = 7.4): 1.8451627
• Log P: 2.5738897
• 摩尔折射率: 111.5395 cm^3
• 极化性: 40.777637 Å^3
• 极化表面积: 72.36 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: 1
• Log P: 2.72
• LOG S: -4.07
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4