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

• ChemBase编号: 343036
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: C1(C(=O)NC(c2c(Cl)cccc2)C)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C20H19ClN2O4/c1-12(15-4-2-3-5-16(15)21)22-20(24)19-10-14(23-27-19)8-13-6-7-17-18(9-13)26-11-25-17/h2-7,9,12,19H,8,10-11H2,1H3,(H,22,24)
• InChIKey: ZYKIOGGJZJVSLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.348759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7401052
• LogD (pH = 7.4): 3.7413805
• Log P: 3.7414012
• 摩尔折射率: 99.5129 cm^3
• 极化性: 39.078938 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.06
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5