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

• ChemBase编号: 575227
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C23H33N3O4/c1-6-26(7-2)23(27)18-9-8-12-25(14-18)15-19-16(3)30-22(24-19)17-10-11-20(28-4)21(13-17)29-5/h10-11,13,18H,6-9,12,14-15H2,1-5H3
• InChIKey: SNJWHKLQKOVAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-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): -0.05862749
• LogD (pH = 7.4): 1.7078476
• Log P: 2.4300385
• 摩尔折射率: 127.3063 cm^3
• 极化性: 45.645367 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: 3.02
• LOG S: -2.28
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4