N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 451852
• Molecular Formular: C32H38N4O5
• Molecular Mass: 558.66792
• Monoisotopic Mass: 558.28422034
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)N1CCOCC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C32H38N4O5/c1-39-30-22-24(8-13-29(30)41-19-14-26-6-2-4-15-33-26)23-36(28-7-3-5-16-34-31(28)37)32(38)25-9-11-27(12-10-25)35-17-20-40-21-18-35/h2,4,6,8-13,15,22,28H,3,5,7,14,16-21,23H2,1H3,(H,34,37)/t28-/m0/s1
• InChIKey: QZGPZCLMGXFLOT-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-4-(4-morpholinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67978
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1642878
• LogD (pH = 7.4): 3.349227
• Log P: 3.3522367
• Molar Refractivity: 157.2956 cm^3
• Polarizability: 60.095085 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -5.73
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 9