N-(4-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase ID: 407162
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(C(=O)Nc2ccc(C(=O)N([C@@H]3[C@@H](O)COC3)CC)cc2)c(occ1)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H22N2O5/c1-3-21(16-10-25-11-17(16)22)19(24)13-4-6-14(7-5-13)20-18(23)15-8-9-26-12(15)2/h4-9,16-17,22H,3,10-11H2,1-2H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: NXDBYHWFMYHUEU-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(4-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• Synonyms: N-[4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}carbonyl)phenyl]-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2706693
• LogD (pH = 7.4): 1.2706629
• Log P: 1.2706696
• Molar Refractivity: 97.5822 cm^3
• Polarizability: 36.099545 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -3.14
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 5