N-(1H-1,3-benzodiazol-2-ylmethyl)-3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 573042
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c1(cc(no1)C(Cc1cc2c(OCO2)cc1)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(Cc1ccc2c(c1)OCO2)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H22N4O4/c1-14(9-15-7-8-19-20(10-15)30-13-29-19)18-11-21(31-26-18)23(28)27(2)12-22-24-16-5-3-4-6-17(16)25-22/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,24,25)
• InChIKey: ZBQBDOJCLJSINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-1,2-oxazole-5-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-3-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.4690895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0917537
• LogD (pH = 7.4): 3.2143152
• Log P: 3.2161808
• 摩尔折射率: 113.3552 cm^3
• 极化性: 44.17498 Å^3
• 极化表面积: 93.48 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: 1
• Log P: 2.9
• LOG S: -5.0
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6