N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

• ChemBase ID: 497784
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C19H20N2O2/c1-12-8-14-10-15(11-21-19(22)13-5-6-13)23-18(14)16(9-12)17-4-2-3-7-20-17/h2-4,7-9,13,15H,5-6,10-11H2,1H3,(H,21,22)
• InChIKey: KZGRQIILJMVDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
• Synonyms: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.487862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0396578
• LogD (pH = 7.4): 3.045637
• Log P: 3.045714
• Molar Refractivity: 87.9423 cm^3
• Polarizability: 35.47538 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.6
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4