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

• ChemBase ID: 689417
• Molecular Formular: C18H26N4O4S
• Molecular Mass: 394.48844
• Monoisotopic Mass: 394.16747633
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)NC(CO)C)N1CCCC1
• Canonical SMILES: OCC(NC(=O)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C18H26N4O4S/c1-13(12-23)19-18(24)8-7-17-20-15-11-14(5-6-16(15)21(17)2)27(25,26)22-9-3-4-10-22/h5-6,11,13,23H,3-4,7-10,12H2,1-2H3,(H,19,24)
• InChIKey: XMPFAFRGSLWQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.6291275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.02566434
• LogD (pH = 7.4): 0.033394825
• Log P: 0.033494376
• Molar Refractivity: 102.1215 cm^3
• Polarizability: 41.22221 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.64