3-(5-methylfuran-2-yl)-N-[(2S)-oxolan-2-ylmethyl]benzamide

• ChemBase ID: 864814
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NC[C@H]2OCCC2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C17H19NO3/c1-12-7-8-16(21-12)13-4-2-5-14(10-13)17(19)18-11-15-6-3-9-20-15/h2,4-5,7-8,10,15H,3,6,9,11H2,1H3,(H,18,19)/t15-/m0/s1
• InChIKey: FPDOXFLLUWTIRL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-[(2S)-oxolan-2-ylmethyl]benzamide
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)-N-[(2S)-oxolan-2-ylmethyl]benzamide
• Synonyms: 3-(5-methyl-2-furyl)-N-[(2S)-tetrahydrofuran-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3731844
• LogD (pH = 7.4): 2.3731844
• Log P: 2.3731844
• Molar Refractivity: 80.9646 cm^3
• Polarizability: 31.909163 Å^3
• Polar Surface Area: 51.47 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: 2.4
• LOG S: -3.33
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4