7-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 474602
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1cnccc1)CCCn1cncc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C23H24N4O2/c1-18-12-23(28)29-22-13-19(5-6-21(18)22)15-27(16-20-4-2-7-24-14-20)10-3-9-26-11-8-25-17-26/h2,4-8,11-14,17H,3,9-10,15-16H2,1H3
• InChIKey: ODUNCCDKHGUXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)-4-methylchromen-2-one
• Synonyms: 7-{[[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6834043
• LogD (pH = 7.4): 1.5551952
• Log P: 2.4978383
• Molar Refractivity: 113.6349 cm^3
• Polarizability: 43.291786 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -1.66
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 8