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

• ChemBase编号: 407713
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N(CC)CC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl)CC
• InChI: InChI=1S/C21H28ClN3O2/c1-4-25(5-2)21(26)16-10-12-24(13-11-16)14-19-15(3)27-20(23-19)17-8-6-7-9-18(17)22/h6-9,16H,4-5,10-14H2,1-3H3
• InChIKey: DSMJNLVCVHLARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0401793
• LogD (pH = 7.4): 2.736951
• Log P: 3.1935182
• 摩尔折射率: 119.3387 cm^3
• 极化性: 42.491043 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.35
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4