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

• ChemBase ID: 438492
• Molecular Formular: C28H33N3O4S
• Molecular Mass: 507.64432
• Monoisotopic Mass: 507.21917755
• SMILES: N(C(=O)c1ccc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(cc1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H33N3O4S/c1-19-7-10-22(11-8-19)28(33)31(23-6-4-5-14-29-27(23)32)17-21-9-12-24(25(16-21)34-3)35-15-13-26-20(2)30-18-36-26/h7-12,16,18,23H,4-6,13-15,17H2,1-3H3,(H,29,32)/t23-/m0/s1
• InChIKey: SEKSILFZFNLJII-QHCPKHFHSA-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]benzamide
• 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]benzamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-4-methyl-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.085311
• LogD (pH = 7.4): 4.08655
• Log P: 4.086566
• Molar Refractivity: 141.2628 cm^3
• Polarizability: 53.825527 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -6.05
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8