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

• ChemBase编号: 631191
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCCC(C1)C(=O)N)OC
• InChI: InChI=1S/C19H25N3O4/c1-12-16(11-22-8-4-5-13(10-22)18(20)23)21-19(26-12)15-9-14(24-2)6-7-17(15)25-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H2,20,23)
• InChIKey: BVKOGPQKUILEHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.762761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1602814
• LogD (pH = 7.4): 0.5990701
• Log P: 1.2690704
• 摩尔折射率: 108.0157 cm^3
• 极化性: 38.29349 Å^3
• 极化表面积: 90.82 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6