5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 747107
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc3nc([nH]c3cc2)C)CCC1)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-16-13-5-4-12(10-14(13)17-11)15(20)18-6-3-7-19(9-8-18)23(2,21)22/h4-5,10H,3,6-9H2,1-2H3,(H,16,17)
• InChIKey: TXMWFHRSMHHTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methyl-1H-1,3-benzodiazole
• Synonyms: 2-methyl-5-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9722588
• LogD (pH = 7.4): -0.69557625
• Log P: -0.69042635
• Molar Refractivity: 87.0687 cm^3
• Polarizability: 34.89264 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.6
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 1