1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-(cyclopropylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 501284
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: c1(oc(cc1)CN1CCC(=O)N(CC2CC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O2/c21-18-4-2-1-3-17(18)19-8-7-16(25-19)14-22-10-9-20(24)23(12-11-22)13-15-5-6-15/h1-4,7-8,15H,5-6,9-14H2
• InChIKey: MLQVIOXFJQDJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-{[5-(2-chlorophenyl)-2-furyl]methyl}-4-(cyclopropylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48966274
• LogD (pH = 7.4): 2.2636967
• Log P: 3.1106184
• Molar Refractivity: 99.1827 cm^3
• Polarizability: 39.71057 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.46
• LOG S: -1.94
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5