3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 826954
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: C1(C(=O)NC2c3c(CC2)cccc3)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NC1CCc2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c24-21(22-17-7-6-14-3-1-2-4-16(14)17)20-11-15(23-27-20)9-13-5-8-18-19(10-13)26-12-25-18/h1-5,8,10,17,20H,6-7,9,11-12H2,(H,22,24)
• InChIKey: VOCZEZUYEZRWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.899327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2619216
• LogD (pH = 7.4): 3.2649655
• Log P: 3.2650058
• 摩尔折射率: 97.8701 cm^3
• 极化性: 38.292015 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.96
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 4