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

• ChemBase ID: 507050
• Molecular Formular: C29H34N2O6S
• Molecular Mass: 538.65506
• Monoisotopic Mass: 538.21375782
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c(OC)cccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1ccsc1)OC)CN(C(=O)c1ccccc1OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H34N2O6S/c1-34-24-10-5-4-8-22(24)29(33)31(23-9-6-7-13-30-28(23)32)18-21-16-25(35-2)27(26(17-21)36-3)37-14-11-20-12-15-38-19-20/h4-5,8,10,12,15-17,19,23H,6-7,9,11,13-14,18H2,1-3H3,(H,30,32)/t23-/m0/s1
• InChIKey: QFUDKAPWIAJEBR-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1156416
• LogD (pH = 7.4): 4.1156416
• Log P: 4.1156416
• Molar Refractivity: 146.5594 cm^3
• Polarizability: 56.233963 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.39
• LOG S: -5.77
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 8