6-(4-methanesulfonylpiperazin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase ID: 679103
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O4S/c1-26(23,24)21-8-6-20(7-9-21)17-18-14-11-25-15-5-3-2-4-12(15)10-13(14)16(22)19-17/h2-5H,6-11H2,1H3,(H,18,19,22)
• InChIKey: VUTUXKOQCGZMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methanesulfonylpiperazin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC Traditional name: 6-(4-methanesulfonylpiperazin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• Synonyms: 2-[4-(methylsulfonyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20195647
• LogD (pH = 7.4): -0.1971889
• Log P: -0.18683295
• Molar Refractivity: 96.7579 cm^3
• Polarizability: 37.295464 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.81
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 1