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

• ChemBase编号: 859827
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: C1(ON=C(C1)Cc1cc2c(OCO2)cc1)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN2O4/c21-15-3-1-2-13(8-15)6-7-22-20(24)19-11-16(23-27-19)9-14-4-5-17-18(10-14)26-12-25-17/h1-5,8,10,19H,6-7,9,11-12H2,(H,22,24)
• InChIKey: QAEMBCOQEXQISJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.972235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6122615
• LogD (pH = 7.4): 3.6134717
• Log P: 3.6134875
• 摩尔折射率: 99.8491 cm^3
• 极化性: 39.076855 Å^3
• 极化表面积: 69.15 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 6