cyclohexyl[4-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 451752
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: N1(C(=O)c2occc2)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccco1)C1CCCCC1
• InChI: InChI=1S/C21H25NO4/c23-20(15-5-2-1-3-6-15)16-8-9-18-17(13-16)14-22(10-12-26-18)21(24)19-7-4-11-25-19/h4,7-9,11,13,15,20,23H,1-3,5-6,10,12,14H2
• InChIKey: WCURYLVGNPOYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl[4-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: cyclohexyl[4-(furan-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: cyclohexyl[4-(2-furoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1334624
• LogD (pH = 7.4): 3.1334622
• Log P: 3.1334624
• Molar Refractivity: 98.6586 cm^3
• Polarizability: 37.880207 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.28
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3