1-cyclohexyl-6-hydroxy-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one

• ChemBase ID: 499736
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)CN(Cc2oc(cc2)C)CC(C1)O)C1CCCCC1
• Canonical SMILES: OC1CN(CC(=O)N(C1)C1CCCCC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H26N2O3/c1-13-7-8-16(22-13)11-18-9-15(20)10-19(17(21)12-18)14-5-3-2-4-6-14/h7-8,14-15,20H,2-6,9-12H2,1H3
• InChIKey: ZWWRJHQAMIEESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-hydroxy-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-6-hydroxy-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-6-hydroxy-4-[(5-methyl-2-furyl)methyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20751758
• LogD (pH = 7.4): 1.2332698
• Log P: 1.290254
• Molar Refractivity: 84.8492 cm^3
• Polarizability: 32.962532 Å^3
• Polar Surface Area: 56.92 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: 3.33
• LOG S: -2.0
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3