3-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 317032
• Molecular Formular: C24H21ClN2O4
• Molecular Mass: 436.88754
• Monoisotopic Mass: 436.11898484
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C24H21ClN2O4/c25-18-10-17-11-19(31-24(17)20(12-18)16-5-7-26-8-6-16)13-27-23(28)4-2-15-1-3-21-22(9-15)30-14-29-21/h1,3,5-10,12,19H,2,4,11,13-14H2,(H,27,28)
• InChIKey: MSZLVBXGSDSCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.05
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 4.12

JChem

• Molar Refractivity: 115.7685 cm^3
• Polarizability: 46.49447 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.535225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8277202
• LogD (pH = 7.4): 3.872227
• Log P: 3.8728325