1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 444831
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H22N4O2/c1-14-5-6-16-15(2)18(26-17(16)13-14)19(25)23-9-4-10-24(12-11-23)20-21-7-3-8-22-20/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: ZSOGRQMMMJRLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-pyrimidin-2-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9284978
• LogD (pH = 7.4): 2.930653
• Log P: 2.9306808
• Molar Refractivity: 101.7551 cm^3
• Polarizability: 38.49467 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -3.76
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2