3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide

• ChemBase ID: 399057
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: N(C(=O)CCc1cc2c(OCO2)cc1)(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCc1ccc2c(c1)OCO2)Cc1ccco1)CO
• InChI: InChI=1S/C19H23NO5/c1-2-15(12-21)20(11-16-4-3-9-23-16)19(22)8-6-14-5-7-17-18(10-14)25-13-24-17/h3-5,7,9-10,15,21H,2,6,8,11-13H2,1H3
• InChIKey: SUNKMWBWBGWRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.76

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.094244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3529208
• LogD (pH = 7.4): 2.352921
• Log P: 2.352921
• Molar Refractivity: 91.5877 cm^3
• Polarizability: 35.83676 Å^3
• Polar Surface Area: 72.14 Å^2