1-benzyl-5-methanesulfonamido-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 421959
• Molecular Formular: C24H29N5O4S
• Molecular Mass: 483.58316
• Monoisotopic Mass: 483.19402543
• SMILES: n1(c2c(C(=O)NCCCN3C(=O)CCC3)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C
• InChI: InChI=1S/C24H29N5O4S/c1-17-26-21-15-19(27-34(2,32)33)14-20(23(21)29(17)16-18-8-4-3-5-9-18)24(31)25-11-7-13-28-12-6-10-22(28)30/h3-5,8-9,14-15,27H,6-7,10-13,16H2,1-2H3,(H,25,31)
• InChIKey: HGCJKIAJURCZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methanesulfonamido-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-6-methanesulfonamido-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-benzyl-2-methyl-5-[(methylsulfonyl)amino]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24452302
• LogD (pH = 7.4): 0.22976388
• Log P: 0.31067502
• Molar Refractivity: 129.6278 cm^3
• Polarizability: 51.12518 Å^3
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.31
• LOG S: -5.12
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 8