2-(5-methyl-1,2-oxazol-3-yl)-N-(6-methyl-2H-1,3-benzodioxol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 399787
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C18H21N3O4/c1-11-7-16-17(24-10-23-16)9-13(11)19-18(22)21-6-4-3-5-15(21)14-8-12(2)25-20-14/h7-9,15H,3-6,10H2,1-2H3,(H,19,22)
• InChIKey: FGHJHNZIKPSUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(6-methyl-2H-1,3-benzodioxol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(6-methyl-2H-1,3-benzodioxol-5-yl)piperidine-1-carboxamide
• 别名: N-(6-methyl-1,3-benzodioxol-5-yl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.564508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8937907
• LogD (pH = 7.4): 2.8937914
• Log P: 2.8937917
• 摩尔折射率: 92.7686 cm^3
• 极化性: 34.606186 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 2