3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 333651
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c12c(sc3c2CCNC3)ncnc1N1Cc2c(OCC1)cccc2
• Canonical SMILES: C1NCc2c(C1)c1c(s2)ncnc1N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4OS/c1-2-4-14-12(3-1)10-22(7-8-23-14)17-16-13-5-6-19-9-15(13)24-18(16)21-11-20-17/h1-4,11,19H,5-10H2
• InChIKey: NATXWAFKQVAUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10869562
• LogD (pH = 7.4): 1.6162004
• Log P: 3.1216774
• Molar Refractivity: 96.2056 cm^3
• Polarizability: 36.491585 Å^3
• Polar Surface Area: 50.28 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: 3.01
• LOG S: -3.23
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 1