(2E)-3-(1H-imidazol-4-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}prop-2-enamide

• ChemBase ID: 390435
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)/C=C/c1nc[nH]c1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)/C=C/c2nc[nH]c2)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-30-22-9-5-3-7-20(22)23-16-28(15-18-6-2-4-8-21(18)31-23)13-12-26-24(29)11-10-19-14-25-17-27-19/h2-11,14,17,23H,12-13,15-16H2,1H3,(H,25,27)(H,26,29)/b11-10+
• InChIKey: HCFNDZZLLOWFID-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1H-imidazol-4-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(1H-imidazol-4-yl)-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}prop-2-enamide
• Synonyms: (2E)-3-(1H-imidazol-4-yl)-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acrylamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.41
• LOG S: -4.73
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 120.1584 cm^3
• Polarizability: 46.08906 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.639122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34709886
• LogD (pH = 7.4): 2.4368918
• Log P: 2.708501