3-(2-{4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 359469
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2c([nH]cn2)CC1)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c1-25-11-7-15-17-13(19-12-20-17)6-8-21(15)9-10-22-14-4-2-3-5-16(14)24-18(22)23/h2-5,12,15H,6-11H2,1H3,(H,19,20)
• InChIKey: DMZUJOQSHBWXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{4-[2-(methylthio)ethyl]-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.000211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45823166
• LogD (pH = 7.4): 1.661568
• Log P: 1.8531929
• Molar Refractivity: 99.3245 cm^3
• Polarizability: 38.228996 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.5
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 6