N-[(1S,2R)-2-aminocyclobutyl]-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase ID: 756736
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C16H18N2O3/c1-20-11-4-2-10(3-5-11)14-8-9-15(21-14)16(19)18-13-7-6-12(13)17/h2-5,8-9,12-13H,6-7,17H2,1H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: VNUKBTFHVJBCIL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-5-(4-methoxyphenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7092819
• LogD (pH = 7.4): -0.5716777
• Log P: 1.2457118
• Molar Refractivity: 78.7321 cm^3
• Polarizability: 31.661633 Å^3
• Polar Surface Area: 77.49 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: 1.26
• LOG S: -2.37
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4