N-[(1R,2R)-2-hydroxycyclohexyl]-5-(3-methoxyphenyl)furan-2-carboxamide

• ChemBase ID: 333205
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(oc(cc1)c1cc(OC)ccc1)C(=O)N[C@H]1[C@H](O)CCCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H21NO4/c1-22-13-6-4-5-12(11-13)16-9-10-17(23-16)18(21)19-14-7-2-3-8-15(14)20/h4-6,9-11,14-15,20H,2-3,7-8H2,1H3,(H,19,21)/t14-,15-/m1/s1
• InChIKey: LDGLYNCURUHFPP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxycyclohexyl]-5-(3-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxycyclohexyl]-5-(3-methoxyphenyl)furan-2-carboxamide
• Synonyms: N-[(1R,2R)-2-hydroxycyclohexyl]-5-(3-methoxyphenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.241731
• LogD (pH = 7.4): 2.241731
• Log P: 2.241731
• Molar Refractivity: 86.2766 cm^3
• Polarizability: 34.44065 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -3.45
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4