2-methyl-N-{2-[methyl(oxan-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide

• ChemBase ID: 313879
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)Nc2c(C(=O)N(CC3OCCCC3)C)cccc2)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccccc1NC(=O)c1ccoc1C)CC1CCCCO1
• InChI: InChI=1S/C20H24N2O4/c1-14-16(10-12-25-14)19(23)21-18-9-4-3-8-17(18)20(24)22(2)13-15-7-5-6-11-26-15/h3-4,8-10,12,15H,5-7,11,13H2,1-2H3,(H,21,23)
• InChIKey: REKQYWAFGWMKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[methyl(oxan-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{2-[methyl(oxan-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide
• Synonyms: 2-methyl-N-(2-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}phenyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2160873
• LogD (pH = 7.4): 3.2160816
• Log P: 3.2160876
• Molar Refractivity: 100.9821 cm^3
• Polarizability: 37.282654 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.63
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5