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

• ChemBase编号: 483421
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N(CC)CC)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)CC
• InChI: InChI=1S/C24H35N3O4/c1-7-27(8-2)24(28)18-10-9-13-26(14-18)15-20-17(4)31-23(25-20)19-11-12-21(29-5)16(3)22(19)30-6/h11-12,18H,7-10,13-15H2,1-6H3
• InChIKey: SDSURDCXCJAGMA-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}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4824782
• LogD (pH = 7.4): 2.2459097
• Log P: 2.9434597
• 摩尔折射率: 132.3475 cm^3
• 极化性: 47.41304 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.78
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4