cyclohexyl({4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol

• ChemBase ID: 539204
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: c12cc(C(C3CCCCC3)O)ccc1OCCN(C2)C/C=C/c1occc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C/C=C/c1ccco1)C1CCCCC1
• InChI: InChI=1S/C23H29NO3/c25-23(18-6-2-1-3-7-18)19-10-11-22-20(16-19)17-24(13-15-27-22)12-4-8-21-9-5-14-26-21/h4-5,8-11,14,16,18,23,25H,1-3,6-7,12-13,15,17H2/b8-4+
• InChIKey: UJMMOMZUWGQBTD-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl({4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol
• IUPAC Traditional name: cyclohexyl({4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl})methanol
• Synonyms: cyclohexyl{4-[(2E)-3-(2-furyl)-2-propen-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1297202
• LogD (pH = 7.4): 4.301812
• Log P: 4.386782
• Molar Refractivity: 108.6481 cm^3
• Polarizability: 41.92097 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -4.52
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 5