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

• ChemBase编号: 460521
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O4/c23-20(21-12-15-7-9-17-18(10-15)25-13-24-17)19-11-16(22-26-19)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,19H,6,8,11-13H2,(H,21,23)
• InChIKey: PCOWRUHWYGTYJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1612048
• LogD (pH = 7.4): 3.1652975
• Log P: 3.1653502
• 摩尔折射率: 94.8903 cm^3
• 极化性: 37.106464 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: 3.64
• LOG S: -3.57
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 6