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

• ChemBase编号: 783164
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-17-22(16-27-13-7-9-19(15-27)23(28)25-2)26-24(29-17)18-8-6-12-21(14-18)30-20-10-4-3-5-11-20/h3-6,8,10-12,14,19H,7,9,13,15-16H2,1-2H3,(H,25,28)
• InChIKey: VYBJVBRECUXBAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.461684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78214455
• LogD (pH = 7.4): 2.5519536
• Log P: 3.308376
• 摩尔折射率: 126.2268 cm^3
• 极化性: 45.414127 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 3.92
• LOG S: -5.5
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6