1-benzyl-4-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 356443
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-27-11-9-21(14-27)12-24(30)29-17-23(32-19-22-8-5-10-26-13-22)16-28(25(31)18-29)15-20-6-3-2-4-7-20/h2-11,13-14,23H,12,15-19H2,1H3
• InChIKey: YJAHYTCCJWNJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-[(1-methyl-1H-pyrrol-3-yl)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.400928
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6857495
• LogD (pH = 7.4): 1.7450716
• Log P: 1.745897
• Molar Refractivity: 122.1499 cm^3
• Polarizability: 47.031788 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.72
• LOG S: -3.54
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7