1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 488449
• 分子式: C22H28ClN3O4
• 平均质量: 433.92842
• 单一同位素质量: 433.17683407
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N(CC)CC)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl)CC
• InChI: InChI=1S/C22H28ClN3O4/c1-4-26(5-2)22(27)15-7-6-8-25(11-15)12-18-14(3)30-21(24-18)16-9-19-20(10-17(16)23)29-13-28-19/h9-10,15H,4-8,11-13H2,1-3H3
• InChIKey: MKAAFSDEXITBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-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): 0.5385672
• LogD (pH = 7.4): 2.298571
• Log P: 2.972659
• 摩尔折射率: 124.9516 cm^3
• 极化性: 44.987843 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4