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

• ChemBase ID: 773615
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)/C(=C/C)/C)cccc2)c1c(OC)cccc1
• Canonical SMILES: C/C=C(/C(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1OC)\C
• InChI: InChI=1S/C23H28N2O3/c1-4-17(2)23(26)24-13-14-25-15-18-9-5-7-11-20(18)28-22(16-25)19-10-6-8-12-21(19)27-3/h4-12,22H,13-16H2,1-3H3,(H,24,26)/b17-4+
• InChIKey: KPIPPRSOWAJMEQ-HAVNEIBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0126917
• LogD (pH = 7.4): 3.5358136
• Log P: 3.7723565
• Molar Refractivity: 111.9128 cm^3
• Polarizability: 43.29424 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -5.02
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5