7-chloro-3,5-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 468459
• Molecular Formular: C22H21ClN4O2
• Molecular Mass: 408.88074
• Monoisotopic Mass: 408.13530361
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C22H21ClN4O2/c1-14-10-17-15(2)20(29-21(17)18(23)11-14)22(28)26-19(16-6-4-3-5-7-16)8-9-27-13-24-12-25-27/h3-7,10-13,19H,8-9H2,1-2H3,(H,26,28)
• InChIKey: UVXNFOOYSWBKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,5-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-3,5-dimethyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-3,5-dimethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1445904
• LogD (pH = 7.4): 4.144832
• Log P: 4.1448355
• Molar Refractivity: 124.9536 cm^3
• Polarizability: 43.604965 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.73
• LOG S: -6.82
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6