N-(1-benzofuran-5-yl)-4-(dimethylamino)azepane-1-carboxamide

• ChemBase ID: 405134
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)Nc1cc2c(occ2)cc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)Nc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C17H23N3O2/c1-19(2)15-4-3-9-20(10-7-15)17(21)18-14-5-6-16-13(12-14)8-11-22-16/h5-6,8,11-12,15H,3-4,7,9-10H2,1-2H3,(H,18,21)
• InChIKey: VYSLNWDGWVWLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzofuran-5-yl)-4-(dimethylamino)azepane-1-carboxamide
• IUPAC Traditional name: N-(1-benzofuran-5-yl)-4-(dimethylamino)azepane-1-carboxamide
• Synonyms: N-1-benzofuran-5-yl-4-(dimethylamino)-1-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4087121
• LogD (pH = 7.4): -0.33679026
• Log P: 2.028055
• Molar Refractivity: 88.3279 cm^3
• Polarizability: 34.411285 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.07
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 2