6,8-dimethyl-4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-2H-chromen-2-one

• ChemBase ID: 721048
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CN(Cc1ccccn1)CC1CCCO1)cc(=O)o2
• InChI: InChI=1S/C23H26N2O3/c1-16-10-17(2)23-21(11-16)18(12-22(26)28-23)13-25(15-20-7-5-9-27-20)14-19-6-3-4-8-24-19/h3-4,6,8,10-12,20H,5,7,9,13-15H2,1-2H3
• InChIKey: RNGIIRDFTSMMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 6,8-dimethyl-4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}chromen-2-one
• Synonyms: 6,8-dimethyl-4-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.633357
• LogD (pH = 7.4): 3.5068836
• Log P: 3.544434
• Molar Refractivity: 109.6027 cm^3
• Polarizability: 42.30122 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -2.34
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6