N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-oxo-4H-chromene-2-carboxamide

• ChemBase ID: 329364
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCC1OC2(CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C27H30N2O4/c1-19-6-2-3-7-20(19)18-29-14-12-27(13-15-29)11-10-21(33-27)17-28-26(31)25-16-23(30)22-8-4-5-9-24(22)32-25/h2-9,16,21H,10-15,17-18H2,1H3,(H,28,31)
• InChIKey: HXQMRHQTBDTRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-oxo-4H-chromene-2-carboxamide
• IUPAC Traditional name: N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-4-oxochromene-2-carboxamide
• Synonyms: N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-oxo-4H-chromene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33446097
• LogD (pH = 7.4): 2.054899
• Log P: 3.3208988
• Molar Refractivity: 128.5615 cm^3
• Polarizability: 49.191628 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -5.94
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5