2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide

• ChemBase ID: 586328
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCN(S(=O)(=O)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-5-14(17(22)18-11-12-20(3)25(4,23)24)21-15-10-8-7-9-13(15)19-16(21)6-2/h7-10,14H,5-6,11-12H2,1-4H3,(H,18,22)
• InChIKey: VRQMTWCNRFFHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide
• Synonyms: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.171378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49320188
• LogD (pH = 7.4): 1.0187153
• Log P: 1.0333617
• Molar Refractivity: 96.6455 cm^3
• Polarizability: 39.499783 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.74
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7