N-[2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]methanesulfonamide

• ChemBase ID: 708085
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCNS(=O)(=O)C
• Canonical SMILES: Cc1nc(NCCNS(=O)(=O)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C16H20N4O3S/c1-11-19-14-10-23-15-6-4-3-5-12(15)9-13(14)16(20-11)17-7-8-18-24(2,21)22/h3-6,18H,7-10H2,1-2H3,(H,17,19,20)
• InChIKey: POEASVQRCHZWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]methanesulfonamide
• IUPAC Traditional name: N-[2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]methanesulfonamide
• Synonyms: N-{2-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463521
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1666744
• LogD (pH = 7.4): 1.2415525
• Log P: 1.2426308
• Molar Refractivity: 93.0814 cm^3
• Polarizability: 35.458057 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -3.98
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4