4-methyl-1-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperidine-4-carbonitrile

• ChemBase ID: 632252
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(C#N)(CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H20N4O2/c1-19(12-20)6-8-23(9-7-19)18-21-15-11-25-16-5-3-2-4-13(16)10-14(15)17(24)22-18/h2-5H,6-11H2,1H3,(H,21,22,24)
• InChIKey: DLRDXKKLNXSCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperidine-4-carbonitrile
• IUPAC Traditional name: 4-methyl-1-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperidine-4-carbonitrile
• Synonyms: 4-methyl-1-(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.378648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8856415
• LogD (pH = 7.4): 1.8919221
• Log P: 1.9311881
• Molar Refractivity: 94.6978 cm^3
• Polarizability: 35.44017 Å^3
• Polar Surface Area: 77.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.61
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 1