1-methanesulfonyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 574440
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(c3oc(cc3)C)ccc2)CCC1)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H22N2O4S/c1-14-7-8-17(24-14)15-5-3-6-16(13-15)18(21)19-9-4-10-20(12-11-19)25(2,22)23/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: BKZUTCIMZSTHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-methanesulfonyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-[3-(5-methyl-2-furyl)benzoyl]-4-(methylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80728394
• LogD (pH = 7.4): 0.80728406
• Log P: 0.80728406
• Molar Refractivity: 96.3943 cm^3
• Polarizability: 38.376823 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.34
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 2