4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 322985
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c12c(ncn(c1=O)CCC1Oc3c(OC1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCC2COc3c(O2)cccc3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H19N3O3S/c23-19-17-13-5-7-20-9-16(13)26-18(17)21-11-22(19)8-6-12-10-24-14-3-1-2-4-15(14)25-12/h1-4,11-12,20H,5-10H2
• InChIKey: LLDKBWXHQWFRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55264705
• LogD (pH = 7.4): 1.173804
• Log P: 2.0601127
• Molar Refractivity: 99.9855 cm^3
• Polarizability: 37.52252 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.56
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3