N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase ID: 570449
• Molecular Formular: C29H38N4O5S
• Molecular Mass: 554.70082
• Monoisotopic Mass: 554.25629134
• SMILES: n1(nc(cc1C)C)CCC(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)CCn2nc(cc2C)C)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C29H38N4O5S/c1-20-15-21(2)33(31-20)12-8-27(34)32(24-7-5-6-11-30-29(24)35)18-23-16-25(36-3)28(26(17-23)37-4)38-13-9-22-10-14-39-19-22/h10,14-17,19,24H,5-9,11-13,18H2,1-4H3,(H,30,35)/t24-/m0/s1
• InChIKey: QJAHRSAEEYUVAA-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC Traditional name: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-(3,5-dimethylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• Synonyms: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648667
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0864868
• LogD (pH = 7.4): 3.0894792
• Log P: 3.0895176
• Molar Refractivity: 162.2686 cm^3
• Polarizability: 57.95595 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.18
• LOG S: -5.53
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 10