7-chloro-3,5-dimethyl-N-{3-[(pyridin-3-yl)amino]propyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 791456
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C19H20ClN3O2/c1-12-9-15-13(2)17(25-18(15)16(20)10-12)19(24)23-8-4-7-22-14-5-3-6-21-11-14/h3,5-6,9-11,22H,4,7-8H2,1-2H3,(H,23,24)
• InChIKey: LQXZRTHCWSAIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,5-dimethyl-N-{3-[(pyridin-3-yl)amino]propyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-3,5-dimethyl-N-[3-(pyridin-3-ylamino)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-3,5-dimethyl-N-[3-(3-pyridinylamino)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.565162
• LogD (pH = 7.4): 2.8679717
• Log P: 2.8743606
• Molar Refractivity: 100.6302 cm^3
• Polarizability: 38.329197 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.34
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6