N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 781960
• Molecular Formular: C28H28ClN3O2S2
• Molecular Mass: 538.12382
• Monoisotopic Mass: 537.13114683
• SMILES: n1c(c(CN(C(=O)Cc2nc(sc2)C)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1csc(n1)C)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H28ClN3O2S2/c1-18-30-23(17-36-18)13-27(33)32(16-24-4-3-11-34-24)15-21-12-20-7-10-25(35-2)14-26(20)31-28(21)19-5-8-22(29)9-6-19/h5-10,12,14,17,24H,3-4,11,13,15-16H2,1-2H3
• InChIKey: UGDRZAJHCTTYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.981872
• LogD (pH = 7.4): 5.985124
• Log P: 5.9851656
• Molar Refractivity: 147.3748 cm^3
• Polarizability: 59.667652 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.26
• LOG S: -6.75
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7