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

• ChemBase ID: 516518
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc3ncn(c3cc2)C)CCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-17-11-16-13-10-12(4-5-14(13)17)15(20)18-6-3-7-19(9-8-18)23(2,21)22/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: WGMASILZLQXNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6606573
• LogD (pH = 7.4): -0.5908047
• Log P: -0.589815
• Molar Refractivity: 87.5247 cm^3
• Polarizability: 34.89165 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.56
• LOG S: -2.48
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 1