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

• ChemBase编号: 369086
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N)CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H27N3O4/c1-12-17(25-3)6-5-15(18(12)26-4)20-22-16(13(2)27-20)11-23-9-7-14(8-10-23)19(21)24/h5-6,14H,7-11H2,1-4H3,(H2,21,24)
• InChIKey: FHTBBVDUGODJPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.31
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.63

JChem

• 摩尔折射率: 113.2109 cm^3
• 极化性: 40.054874 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
• Acid pKa: 16.023983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61546344
• LogD (pH = 7.4): 1.1067053
• Log P: 1.6265843