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

• ChemBase ID: 667084
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1,2-oxazolidin-2-yl)-N-(pentan-3-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1,2-oxazolidin-2-yl)-N-(pentan-3-yl)propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-3-isoxazolidin-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.213066
• LogD (pH = 7.4): 2.2132075
• Log P: 2.2132092
• Molar Refractivity: 94.8312 cm^3
• Polarizability: 37.59422 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -4.46
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8