4-(naphthalen-2-ylmethyl)-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 852469
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(=O)N(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccc2c(c1)cccc2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C25H24N2O4/c28-21-6-3-7-22-24(21)20(16-31-22)25(30)26-11-10-23(29)27(13-12-26)15-17-8-9-18-4-1-2-5-19(18)14-17/h1-2,4-5,8-9,14,16H,3,6-7,10-13,15H2
• InChIKey: QROOSBJNXKYDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-ylmethyl)-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(naphthalen-2-ylmethyl)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-(2-naphthylmethyl)-1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038274
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3812866
• LogD (pH = 7.4): 2.3812869
• Log P: 2.3812869
• Molar Refractivity: 117.2368 cm^3
• Polarizability: 45.339733 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -2.98
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3