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

• ChemBase编号: 770274
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: C1(C(=O)NC2Cc3c(C2)cccc3)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O4/c24-21(22-16-9-14-3-1-2-4-15(14)10-16)20-11-17(23-27-20)7-13-5-6-18-19(8-13)26-12-25-18/h1-6,8,16,20H,7,9-12H2,(H,22,24)
• InChIKey: RSDLTCDHQNRXHQ-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-2-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-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.441205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1059065
• LogD (pH = 7.4): 3.109058
• Log P: 3.1090982
• 摩尔折射率: 98.0241 cm^3
• 极化性: 38.294235 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: 3.41
• LOG S: -3.97
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 4