N-(1,3-dihydro-2-benzofuran-5-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 609904
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CCC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCCO1)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C19H25N3O4/c23-18(17-3-1-10-26-17)21-6-2-7-22(9-8-21)19(24)20-16-5-4-14-12-25-13-15(14)11-16/h4-5,11,17H,1-3,6-10,12-13H2,(H,20,24)
• InChIKey: LYABSQIGNIDYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5293727
• LogD (pH = 7.4): 0.52937216
• Log P: 0.5293727
• Molar Refractivity: 98.4392 cm^3
• Polarizability: 37.038654 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -3.04
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2