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

• ChemBase ID: 851696
• Molecular Formular: C30H34N4O3S
• Molecular Mass: 530.68096
• Monoisotopic Mass: 530.23516197
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C30H34N4O3S/c1-31(21-25-9-6-18-38-25)20-23-7-5-8-24(19-23)37-17-16-33-12-14-34(15-13-33)30(36)27-22-32(2)28-11-4-3-10-26(28)29(27)35/h3-11,18-19,22H,12-17,20-21H2,1-2H3
• InChIKey: YLNADOOAWVBFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.68139666
• LogD (pH = 7.4): 3.0679417
• Log P: 4.0834355
• Molar Refractivity: 153.5909 cm^3
• Polarizability: 58.369637 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -3.8
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 9