ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5-methylthiophen-2-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 456011
• Molecular Formular: C26H29ClN4O3S
• Molecular Mass: 513.05146
• Monoisotopic Mass: 512.16488949
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCN(C(=O)OCC)CC1)CN(C(=O)c1sc(cc1)C)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C26H29ClN4O3S/c1-3-34-26(33)30-12-10-29(11-13-30)24-19(14-18-5-6-20(27)15-22(18)28-24)16-31(21-7-8-21)25(32)23-9-4-17(2)35-23/h4-6,9,14-15,21H,3,7-8,10-13,16H2,1-2H3
• InChIKey: OFBCNVKPSWKYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5-methylthiophen-2-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5-methylthiophen-2-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-[7-chloro-3-({cyclopropyl[(5-methyl-2-thienyl)carbonyl]amino}methyl)-2-quinolinyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4841638
• LogD (pH = 7.4): 5.533662
• Log P: 5.534332
• Molar Refractivity: 138.8615 cm^3
• Polarizability: 53.513973 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.19
• LOG S: -7.84
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5