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

• ChemBase编号: 325141
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N(CC)CC)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C23H33N3O4/c1-6-26(7-2)23(27)17-9-8-12-25(14-17)15-20-16(3)30-22(24-20)19-13-18(28-4)10-11-21(19)29-5/h10-11,13,17H,6-9,12,14-15H2,1-5H3
• InChIKey: OXHHSAFIKQUMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[2-(2,5-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): -0.011344685
• LogD (pH = 7.4): 1.7496343
• Log P: 2.4300385
• 摩尔折射率: 127.3063 cm^3
• 极化性: 45.650124 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: 2.81
• LOG S: -2.21
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4