6-{[2-(ethanesulfonyl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 394228
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C16H19N3O4S/c1-2-24(21,22)8-7-17-16-18-13-10-23-14-6-4-3-5-11(14)9-12(13)15(20)19-16/h3-6H,2,7-10H2,1H3,(H2,17,18,19,20)
• InChIKey: UNCSJRMVGPWWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(ethanesulfonyl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-{[2-(ethanesulfonyl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-{[2-(ethylsulfonyl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.019153
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.15122508
• LogD (pH = 7.4): 0.16140611
• Log P: 0.17082796
• Molar Refractivity: 90.2739 cm^3
• Polarizability: 35.024006 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.64
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5