N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase ID: 536971
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCC1OCCc2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C24H26N4O4/c29-23(11-13-31-20-7-2-1-3-8-20)27-19-14-26-28(16-19)17-24(30)25-15-22-21-9-5-4-6-18(21)10-12-32-22/h1-9,14,16,22H,10-13,15,17H2,(H,25,30)(H,27,29)
• InChIKey: XIBSEHYPWBVMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0645852
• LogD (pH = 7.4): 2.0645847
• Log P: 2.0646026
• Molar Refractivity: 131.9253 cm^3
• Polarizability: 45.8756 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.65
• LOG S: -5.24
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9