3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 572365
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: C1(ON=C(C1)Cc1cc2c(OCO2)cc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)C1ON=C(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O5/c1-24-16-5-3-2-4-14(16)11-21-20(23)19-10-15(22-27-19)8-13-6-7-17-18(9-13)26-12-25-17/h2-7,9,19H,8,10-12H2,1H3,(H,21,23)
• InChIKey: NNFLLSYNVMUMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.277294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5608327
• LogD (pH = 7.4): 2.563081
• Log P: 2.5631104
• 摩尔折射率: 96.7525 cm^3
• 极化性: 37.877014 Å^3
• 极化表面积: 78.38 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: 3.12
• LOG S: -3.05
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 5