3-(2H-1,3-benzodioxol-5-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 665187
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: n1oc(cc1CC)CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-2-17-11-18(28-24-17)13-23-22(25)12-19(15-6-4-3-5-7-15)16-8-9-20-21(10-16)27-14-26-20/h3-11,19H,2,12-14H2,1H3,(H,23,25)
• InChIKey: ZHSJRIAVUGFFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-[(3-ethyl-5-isoxazolyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.364415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.357275
• LogD (pH = 7.4): 3.3572779
• Log P: 3.3572783
• 摩尔折射率: 104.2465 cm^3
• 极化性: 40.14022 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.97
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6