1-[3-(1H-imidazol-2-yl)benzoyl]-4-methanesulfonyl-1,4-diazepane

• ChemBase ID: 562834
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(c3ncc[nH]3)ccc2)CCC1)C
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O3S/c1-24(22,23)20-9-3-8-19(10-11-20)16(21)14-5-2-4-13(12-14)15-17-6-7-18-15/h2,4-7,12H,3,8-11H2,1H3,(H,17,18)
• InChIKey: VMHJTQKCJLQGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)benzoyl]-4-methanesulfonyl-1,4-diazepane
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)benzoyl]-4-methanesulfonyl-1,4-diazepane
• Synonyms: 1-[3-(1H-imidazol-2-yl)benzoyl]-4-(methylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8577614
• LogD (pH = 7.4): -0.22195247
• Log P: -0.19344907
• Molar Refractivity: 101.7739 cm^3
• Polarizability: 35.897167 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -3.19
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2