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

• ChemBase ID: 841068
• Molecular Formular: C26H32N4O4S2
• Molecular Mass: 528.68668
• Monoisotopic Mass: 528.18649752
• SMILES: N(C(=O)Cc1nc(sc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C26H32N4O4S2/c1-17-24(36-16-28-17)9-11-34-22-8-7-19(12-23(22)33-3)14-30(21-6-4-5-10-27-26(21)32)25(31)13-20-15-35-18(2)29-20/h7-8,12,15-16,21H,4-6,9-11,13-14H2,1-3H3,(H,27,32)/t21-/m0/s1
• InChIKey: IHILBLJMYAGCRQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.593203
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7184055
• LogD (pH = 7.4): 2.7209847
• Log P: 2.7210178
• Molar Refractivity: 139.5501 cm^3
• Polarizability: 53.712 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -4.41
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 9