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

• ChemBase ID: 504771
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)N(C)C)N1CCCC1
• Canonical SMILES: O=C(N(C)C)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O3S/c1-19(2)17(22)9-8-16-18-14-12-13(6-7-15(14)20(16)3)25(23,24)21-10-4-5-11-21/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: XVXQDCPNAPXAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52286744
• LogD (pH = 7.4): 0.5305979
• Log P: 0.5306974
• Molar Refractivity: 96.3071 cm^3
• Polarizability: 38.74435 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -3.08
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4