N-[4-(furan-2-yl)phenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 483453
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H25N3O4/c24-18-14-26-13-17(18)22-8-2-9-23(11-10-22)20(25)21-16-6-4-15(5-7-16)19-3-1-12-27-19/h1,3-7,12,17-18,24H,2,8-11,13-14H2,(H,21,25)/t17-,18-/m0/s1
• InChIKey: SRRQCGAWIKNCAP-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.964899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6903593
• LogD (pH = 7.4): 0.87648743
• Log P: 1.1502458
• Molar Refractivity: 102.5409 cm^3
• Polarizability: 40.271202 Å^3
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.57
• LOG S: -4.1
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 3