1-cyclohexanecarbonyl-4-(cyclopropylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 626936
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(C(=O)CCN(C(=O)C2CCCCC2)CC1)CC1CC1
• Canonical SMILES: O=C(C1CCCCC1)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C16H26N2O2/c19-15-8-9-17(10-11-18(15)12-13-6-7-13)16(20)14-4-2-1-3-5-14/h13-14H,1-12H2
• InChIKey: AYJJZJUAWCNNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-cyclohexanecarbonyl-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-(cyclohexylcarbonyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4950231
• LogD (pH = 7.4): 1.4950238
• Log P: 1.495024
• Molar Refractivity: 77.8341 cm^3
• Polarizability: 30.43537 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.29
• LOG S: -1.17
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3