N-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase ID: 765127
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: N(C1CC1)(C(=O)COc1cc(NC(=O)CC)ccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O5/c1-2-21(25)23-16-4-3-5-18(11-16)27-13-22(26)24(17-7-8-17)12-15-6-9-19-20(10-15)29-14-28-19/h3-6,9-11,17H,2,7-8,12-14H2,1H3,(H,23,25)
• InChIKey: OVASJVYDIOKJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)carbamoyl]methoxy}phenyl)propanamide
• Synonyms: N-(3-{2-[(1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6854846
• LogD (pH = 7.4): 2.6854846
• Log P: 2.6854846
• Molar Refractivity: 107.302 cm^3
• Polarizability: 41.332523 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.29
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8