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

• ChemBase ID: 652434
• Molecular Formular: C33H34FN3O4S
• Molecular Mass: 587.7041632
• Monoisotopic Mass: 587.2254058
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(cc1)c1cccc(c1)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C33H34FN3O4S/c1-22-31(42-21-36-22)15-17-41-29-14-9-23(18-30(29)40-2)20-37(28-8-3-4-16-35-32(28)38)33(39)25-12-10-24(11-13-25)26-6-5-7-27(34)19-26/h5-7,9-14,18-19,21,28H,3-4,8,15-17,20H2,1-2H3,(H,35,38)/t28-/m0/s1
• InChIKey: FKOPQQRXSIELHL-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7892275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.361817
• LogD (pH = 7.4): 5.363056
• Log P: 5.363072
• Molar Refractivity: 161.5742 cm^3
• Polarizability: 62.644875 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: 5.73
• LOG S: -7.74
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9