N-(3-cyano-4-ethoxyphenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 850122
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H26N4O4/c1-2-27-18-5-4-15(10-14(18)11-20)21-19(25)23-7-3-6-22(8-9-23)16-12-26-13-17(16)24/h4-5,10,16-17,24H,2-3,6-9,12-13H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: QNJRDBQUGGPWHW-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.388669
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3550735
• LogD (pH = 7.4): 0.21815313
• Log P: 0.49800664
• Molar Refractivity: 101.9472 cm^3
• Polarizability: 38.68975 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.97
• LOG S: -3.88
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 4