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

• ChemBase ID: 344714
• Molecular Formular: C27H31ClN2O4
• Molecular Mass: 482.99904
• Monoisotopic Mass: 482.19723516
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC2(COC2)C)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)/C=C/c1ccccc1Cl)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C27H31ClN2O4/c1-27(17-33-18-27)19-34-22-9-6-7-20(15-22)16-30(24-11-4-5-14-29-26(24)32)25(31)13-12-21-8-2-3-10-23(21)28/h2-3,6-10,12-13,15,24H,4-5,11,14,16-19H2,1H3,(H,29,32)/b13-12+/t24-/m0/s1
• InChIKey: OUOSNSUORGPEPA-BYUVYSIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.428504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1268463
• LogD (pH = 7.4): 4.1268463
• Log P: 4.126847
• Molar Refractivity: 133.4285 cm^3
• Polarizability: 51.57664 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.83
• LOG S: -4.52
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8