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

• ChemBase编号: 600934
• 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)CN1CCC(C(=O)N)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(CC1)C(=O)N)OC
• InChI: InChI=1S/C19H25N3O4/c1-12-16(11-22-8-6-13(7-9-22)18(20)23)21-19(26-12)15-10-14(24-2)4-5-17(15)25-3/h4-5,10,13H,6-9,11H2,1-3H3,(H2,20,23)
• InChIKey: DIPAXOKPDUSCST-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-4-carboxamide
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.02047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1073325
• LogD (pH = 7.4): 0.6091288
• Log P: 1.1131629
• 摩尔折射率: 108.1697 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: 1.34
• LOG S: -2.96
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6