N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase ID: 853511
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C(=O)(NCc1occc1)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1ccco1)Nc1cccc(c1)OC
• InChI: InChI=1S/C16H20N2O3/c1-3-15(16(19)17-11-14-8-5-9-21-14)18-12-6-4-7-13(10-12)20-2/h4-10,15,18H,3,11H2,1-2H3,(H,17,19)
• InChIKey: HZANDPRSSCMYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)amino]butanamide
• Synonyms: N-(2-furylmethyl)-2-[(3-methoxyphenyl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0589225
• LogD (pH = 7.4): 2.0590732
• Log P: 2.0590758
• Molar Refractivity: 81.5399 cm^3
• Polarizability: 30.863686 Å^3
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.47
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 7