N,N-diethyl-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 321351
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N(CC)CC)CCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC)CC
• InChI: InChI=1S/C24H35N3O3/c1-7-27(8-2)24(28)19-10-9-11-26(14-19)15-21-18(5)30-23(25-21)20-12-17(4)22(29-6)13-16(20)3/h12-13,19H,7-11,14-15H2,1-6H3
• InChIKey: BBXOBQQAVYZQAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0980178
• LogD (pH = 7.4): 2.8670547
• Log P: 3.6145525
• 摩尔折射率: 130.9255 cm^3
• 极化性: 46.65262 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.5
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4