4-(1-benzofuran-2-carbonyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 328453
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N1(C(=O)c2oc3c(c2)cccc3)CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C24H25N3O4/c28-23-15-27(24(29)22-10-19-5-1-2-6-21(19)31-22)14-20(30-16-17-7-8-17)13-26(23)12-18-4-3-9-25-11-18/h1-6,9-11,17,20H,7-8,12-16H2
• InChIKey: QDUVCBYVWLLWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-carbonyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(1-benzofuran-2-carbonyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 4-(1-benzofuran-2-ylcarbonyl)-6-(cyclopropylmethoxy)-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.385323
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5251279
• LogD (pH = 7.4): 1.5963906
• Log P: 1.5974002
• Molar Refractivity: 114.491 cm^3
• Polarizability: 45.09985 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -3.58
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6