N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 653998
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(C(=O)N2CC(CNC(=O)c3cc4c(OCO4)cc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O5/c1-2-15-18(22-11-26-15)20(25)23-7-3-4-13(10-23)9-21-19(24)14-5-6-16-17(8-14)28-12-27-16/h5-6,8,11,13H,2-4,7,9-10,12H2,1H3,(H,21,24)
• InChIKey: XNIIZJWAOZXGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3306532
• LogD (pH = 7.4): 1.3306534
• Log P: 1.3306534
• 摩尔折射率: 100.9231 cm^3
• 极化性: 38.06786 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.41
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5