3-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 716433
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2cnccc2)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H27N3O3/c1-3-29-22-11-5-4-10-20(22)24-26-21(17(2)30-24)16-27-13-7-9-19(15-27)23(28)18-8-6-12-25-14-18/h4-6,8,10-12,14,19H,3,7,9,13,15-16H2,1-2H3
• InChIKey: SAOODQBQXCYFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 3-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• 别名: (1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.947659
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5644059
• LogD (pH = 7.4): 2.9660196
• Log P: 3.1270587
• 摩尔折射率: 126.1391 cm^3
• 极化性: 45.147324 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.36
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5