N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1,2-oxazolidin-2-yl)-N-(pentan-3-yl)propanamide

• ChemBase编号: 667084
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N(C(=O)CCN1OCCC1)(Cc1cc2c(OCO2)cc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)CCN1CCCO1)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H28N2O4/c1-3-16(4-2)21(19(22)8-10-20-9-5-11-25-20)13-15-6-7-17-18(12-15)24-14-23-17/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3
• InChIKey: FIRFEDKXOUPWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1,2-oxazolidin-2-yl)-N-(pentan-3-yl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1,2-oxazolidin-2-yl)-N-(pentan-3-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-3-isoxazolidin-2-ylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.213066
• LogD (pH = 7.4): 2.2132075
• Log P: 2.2132092
• 摩尔折射率: 94.8312 cm^3
• 极化性: 37.59422 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.46
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8