N-(2-hydroxyethyl)-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanamide

• ChemBase ID: 397943
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)NCCO)N1CCCC1
• Canonical SMILES: OCCNC(=O)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O4S/c1-20-15-5-4-13(26(24,25)21-9-2-3-10-21)12-14(15)19-16(20)6-7-17(23)18-8-11-22/h4-5,12,22H,2-3,6-11H2,1H3,(H,18,23)
• InChIKey: SHXLXRVBFZATBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]propanamide
• Synonyms: N-(2-hydroxyethyl)-3-[1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39091069
• LogD (pH = 7.4): -0.3831802
• Log P: -0.38308066
• Molar Refractivity: 97.7027 cm^3
• Polarizability: 39.38683 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -3.49
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6