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

• ChemBase ID: 615287
• Molecular Formular: C28H30F3N3O4S
• Molecular Mass: 561.6157096
• Monoisotopic Mass: 561.19091212
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H30F3N3O4S/c1-18-25(39-17-33-18)12-14-38-23-11-10-19(15-24(23)37-2)16-34(22-9-5-6-13-32-26(22)35)27(36)20-7-3-4-8-21(20)28(29,30)31/h3-4,7-8,10-11,15,17,22H,5-6,9,12-14,16H2,1-2H3,(H,32,35)/t22-/m0/s1
• InChIKey: JNMRFVUFDOIDTR-QFIPXVFZSA-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]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.391947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.449738
• LogD (pH = 7.4): 4.4509735
• Log P: 4.450993
• Molar Refractivity: 142.1953 cm^3
• Polarizability: 53.178825 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.7
• LOG S: -6.1
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8