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

• ChemBase ID: 438118
• Molecular Formular: C29H31F3N2O5S
• Molecular Mass: 576.6270496
• Monoisotopic Mass: 576.19057776
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1ccsc1)OC)CN(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H31F3N2O5S/c1-37-24-15-20(16-25(38-2)26(24)39-13-10-19-11-14-40-18-19)17-34(23-9-5-6-12-33-27(23)35)28(36)21-7-3-4-8-22(21)29(30,31)32/h3-4,7-8,11,14-16,18,23H,5-6,9-10,12-13,17H2,1-2H3,(H,33,35)/t23-/m0/s1
• InChIKey: QPSRLGXTCAXPJE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
• Synonyms: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.348972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.151161
• LogD (pH = 7.4): 5.1511574
• Log P: 5.1511617
• Molar Refractivity: 146.0699 cm^3
• Polarizability: 54.808422 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.19
• LOG S: -6.14
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8