4-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 726526
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCCS(=O)(=O)N)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H22N4O3S/c1-11-6-7-12-13(10-11)19-16(18-12)14-4-2-8-20(14)15(21)5-3-9-24(17,22)23/h6-7,10,14H,2-5,8-9H2,1H3,(H,18,19)(H2,17,22,23)
• InChIKey: NZSPQGNVLYXQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.348595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31377682
• LogD (pH = 7.4): 0.4735227
• Log P: 0.47607937
• Molar Refractivity: 90.5229 cm^3
• Polarizability: 36.937958 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.19
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5