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

• ChemBase ID: 782353
• Molecular Formular: C26H30N4O4S
• Molecular Mass: 494.6058
• Monoisotopic Mass: 494.19877646
• SMILES: N(C(=O)c1cnccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccnc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H30N4O4S/c1-18-24(35-17-29-18)10-13-34-22-9-8-19(14-23(22)33-2)16-30(21-7-3-4-12-28-25(21)31)26(32)20-6-5-11-27-15-20/h5-6,8-9,11,14-15,17,21H,3-4,7,10,12-13,16H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: WGAYFDOYDXQZLD-NRFANRHFSA-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]pyridine-3-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]pyridine-3-carboxamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3493586
• LogD (pH = 7.4): 2.3553946
• Log P: 2.3554723
• Molar Refractivity: 134.0647 cm^3
• Polarizability: 51.188343 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -4.77
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 8