N-[(4-methoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide

• ChemBase ID: 630506
• Molecular Formular: C30H30N4O2S2
• Molecular Mass: 542.7148
• Monoisotopic Mass: 542.18101822
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)Cc2ccc(cc2)OC)cc2c1cc(SC)cc2)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCn1ccc(n1)C)Cc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C30H30N4O2S2/c1-21-12-14-34(32-21)15-13-29(35)33(19-22-6-9-25(36-2)10-7-22)20-24-17-23-8-11-26(37-3)18-27(23)31-30(24)28-5-4-16-38-28/h4-12,14,16-18H,13,15,19-20H2,1-3H3
• InChIKey: NKUOQXCFRCTGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-3-(3-methylpyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• Synonyms: N-(4-methoxybenzyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7740135
• LogD (pH = 7.4): 5.7752366
• Log P: 5.775252
• Molar Refractivity: 165.9752 cm^3
• Polarizability: 62.16045 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.68
• LOG S: -7.8
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8