1-methyl-3-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 583724
• Molecular Formular: C29H33N5O3S
• Molecular Mass: 531.66902
• Monoisotopic Mass: 531.23041094
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2ncsc2)C)ccc1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H33N5O3S/c1-31(18-23-20-38-21-30-23)17-22-6-5-7-24(16-22)37-15-14-33-10-12-34(13-11-33)29(36)26-19-32(2)27-9-4-3-8-25(27)28(26)35/h3-9,16,19-21H,10-15,17-18H2,1-2H3
• InChIKey: ASVAUBSIGDUTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-3-{4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}quinolin-4-one
• Synonyms: 1-methyl-3-({4-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)ethyl]-1-piperazinyl}carbonyl)-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2537756
• LogD (pH = 7.4): 2.8407178
• Log P: 2.9108188
• Molar Refractivity: 151.3872 cm^3
• Polarizability: 57.49446 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.27
• LOG S: -3.0
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 9