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

• ChemBase编号: 377796
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C1(=O)N(CCNC(=O)CC(c2cc3c(OCO3)cc2)c2ccccc2)CCCO1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCN1CCCOC1=O
• InChI: InChI=1S/C22H24N2O5/c25-21(23-9-11-24-10-4-12-27-22(24)26)14-18(16-5-2-1-3-6-16)17-7-8-19-20(13-17)29-15-28-19/h1-3,5-8,13,18H,4,9-12,14-15H2,(H,23,25)
• InChIKey: DURLJYJVNNUEMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2696176
• LogD (pH = 7.4): 2.2696176
• Log P: 2.2696176
• 摩尔折射率: 105.9063 cm^3
• 极化性: 41.359913 Å^3
• 极化表面积: 77.1 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: 2.57
• LOG S: -4.29
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7