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

• ChemBase ID: 606401
• Molecular Formular: C24H29N5O5S
• Molecular Mass: 499.58256
• Monoisotopic Mass: 499.18894005
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2c(ncs2)C)OC)nonc1C
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1nonc1C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C24H29N5O5S/c1-15-21(35-14-26-15)9-11-33-19-8-7-17(12-20(19)32-3)13-29(18-6-4-5-10-25-23(18)30)24(31)22-16(2)27-34-28-22/h7-8,12,14,18H,4-6,9-11,13H2,1-3H3,(H,25,30)/t18-/m0/s1
• InChIKey: YGHUQROFOMGVBO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267805
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6779553
• LogD (pH = 7.4): 1.6791941
• Log P: 1.6792104
• Molar Refractivity: 130.8117 cm^3
• Polarizability: 49.076824 Å^3
• Polar Surface Area: 119.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.16
• LOG S: -3.95
• Polar Surface Area: 119.68 Å^2
• Rotatable Bonds: 8