6-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide

• ChemBase ID: 849467
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: C(=O)(c1nc(N)ccc1)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Nc1cccc(n1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C16H17N3O2/c1-19(16(20)13-6-4-8-15(17)18-13)10-12-9-11-5-2-3-7-14(11)21-12/h2-8,12H,9-10H2,1H3,(H2,17,18)
• InChIKey: AJOOUGZTVACXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 6-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide
• Synonyms: 6-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9477806
• LogD (pH = 7.4): 1.9486419
• Log P: 1.9486529
• Molar Refractivity: 80.9468 cm^3
• Polarizability: 30.31668 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.54
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3