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

• ChemBase ID: 417576
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H19ClN4O2/c1-12-10-14-13(2)18(27-19(14)15(21)11-12)20(26)22-8-5-9-25-17-7-4-3-6-16(17)23-24-25/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,22,26)
• InChIKey: ZCVSJAIGCRXFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1059885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.070963
• LogD (pH = 7.4): 4.070967
• Log P: 4.070967
• Molar Refractivity: 115.8094 cm^3
• Polarizability: 41.52589 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.43
• LOG S: -6.85
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5