2-methyl-1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 487118
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C19H24N2O3/c1-4-5-14-6-7-16-15(10-14)13(3)18(24-16)19(23)21-9-8-17(22)20-11-12(21)2/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)
• InChIKey: WRJUSVNTOBPQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 2-methyl-1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-1,4-diazepan-5-one
• Synonyms: 2-methyl-1-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6431224
• LogD (pH = 7.4): 2.6431224
• Log P: 2.6431224
• Molar Refractivity: 92.8855 cm^3
• Polarizability: 36.282597 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.65
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3