4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(2-methyl-1-benzofuran-7-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 399355
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H25N3O4/c1-13-10-14-4-2-5-15(18(14)26-13)20-19(24)22-7-3-6-21(8-9-22)16-11-25-12-17(16)23/h2,4-5,10,16-17,23H,3,6-9,11-12H2,1H3,(H,20,24)/t16-,17-/m0/s1
• InChIKey: DKLNWCRXFUNCBK-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(2-methyl-1-benzofuran-7-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-(2-methyl-1-benzofuran-7-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-(2-methyl-1-benzofuran-7-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99935496
• LogD (pH = 7.4): 0.5464626
• Log P: 0.8014585
• Molar Refractivity: 99.0046 cm^3
• Polarizability: 38.605114 Å^3
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -3.61
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 2