14-(3,5-dimethoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 780925
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C20H21N3O3/c1-12-4-5-18-22-17-10-21-19(24)9-16(20(17)23(18)11-12)13-6-14(25-2)8-15(7-13)26-3/h4-8,11,16H,9-10H2,1-3H3,(H,21,24)
• InChIKey: WZXPYHRGHHTIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(3,5-dimethoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(3,5-dimethoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(3,5-dimethoxyphenyl)-8-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0199822
• LogD (pH = 7.4): 1.5383171
• Log P: 1.5522484
• Molar Refractivity: 99.162 cm^3
• Polarizability: 37.519463 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.41
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3