(2E)-3-(2-chlorophenyl)-N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide

• ChemBase ID: 657538
• Molecular Formular: C29H30ClN3O4
• Molecular Mass: 520.0192
• Monoisotopic Mass: 519.19248414
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cnccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)CN([C@H]1CCCCNC1=O)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C29H30ClN3O4/c1-36-26-13-11-21(17-27(26)37-20-22-7-6-15-31-18-22)19-33(25-10-4-5-16-32-29(25)35)28(34)14-12-23-8-2-3-9-24(23)30/h2-3,6-9,11-15,17-18,25H,4-5,10,16,19-20H2,1H3,(H,32,35)/b14-12+/t25-/m0/s1
• InChIKey: KRFXOWHNZWXYSN-OSVJCPFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide
• Synonyms: (2E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(3-pyridinylmethoxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.220706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1937737
• LogD (pH = 7.4): 4.2526913
• Log P: 4.253511
• Molar Refractivity: 144.1658 cm^3
• Polarizability: 55.454006 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: 4.48
• LOG S: -5.37
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8