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

• ChemBase编号: 682991
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)C)OC)CC
• InChI: InChI=1S/C23H33N3O3/c1-6-26(7-2)23(27)19-9-8-12-25(14-19)15-20-17(4)29-22(24-20)18-10-11-21(28-5)16(3)13-18/h10-11,13,19H,6-9,12,14-15H2,1-5H3
• InChIKey: HPVLPUMCTCNBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[2-(4-methoxy-3-methylphenyl)-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): 0.5846424
• LogD (pH = 7.4): 2.3536756
• Log P: 3.1011312
• 摩尔折射率: 125.8843 cm^3
• 极化性: 44.8881 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: 3.81
• LOG S: -3.17
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4