N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-2-carboxamide

• ChemBase ID: 573270
• Molecular Formular: C30H32N4O4S
• Molecular Mass: 544.66448
• Monoisotopic Mass: 544.21442652
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc2c(n1)cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H32N4O4S/c1-20-28(39-19-32-20)14-16-38-26-13-10-21(17-27(26)37-2)18-34(25-9-5-6-15-31-29(25)35)30(36)24-12-11-22-7-3-4-8-23(22)33-24/h3-4,7-8,10-13,17,19,25H,5-6,9,14-16,18H2,1-2H3,(H,31,35)/t25-/m0/s1
• InChIKey: IPDCFUFLXIQYOY-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-2-carboxamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-2-carboxamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770159
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.115391
• LogD (pH = 7.4): 4.1166334
• Log P: 4.1166496
• Molar Refractivity: 149.7709 cm^3
• Polarizability: 58.66765 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.97
• LOG S: -5.68
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 8