N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 350474
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H29N5O/c1-13(2)20-22-11-12-26(20)16(5)21(27)23-10-6-7-18-24-17-9-8-14(3)15(4)19(17)25-18/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,23,27)(H,24,25)
• InChIKey: PPESEKVSYJKSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.930279
• LogD (pH = 7.4): 3.38999
• Log P: 3.5449343
• Molar Refractivity: 107.2359 cm^3
• Polarizability: 42.28968 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.2
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7