2,3,4-trimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase ID: 319562
• Molecular Formular: C29H33N3O6
• Molecular Mass: 519.58882
• Monoisotopic Mass: 519.23693579
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(OCc3ncccc3)cc2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C29H33N3O6/c1-35-25-15-14-23(26(36-2)27(25)37-3)29(34)32(24-9-5-7-17-31-28(24)33)18-20-10-12-22(13-11-20)38-19-21-8-4-6-16-30-21/h4,6,8,10-16,24H,5,7,9,17-19H2,1-3H3,(H,31,33)/t24-/m0/s1
• InChIKey: AEDVEDRUCLIQRM-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC Traditional name: 2,3,4-trimethoxy-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• Synonyms: 2,3,4-trimethoxy-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479985
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9024634
• LogD (pH = 7.4): 2.9102376
• Log P: 2.9103382
• Molar Refractivity: 142.0195 cm^3
• Polarizability: 54.908463 Å^3
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.81
• LOG S: -4.76
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 7