4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 345702
• Molecular Formular: C25H31N5O3
• Molecular Mass: 449.54534
• Monoisotopic Mass: 449.24268988
• SMILES: N1(C(=O)CN(C(=O)CCc2nc3c([nH]2)cccc3)CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H31N5O3/c1-18(2)13-29-14-20(33-17-19-6-5-11-26-12-19)15-30(16-25(29)32)24(31)10-9-23-27-21-7-3-4-8-22(21)28-23/h3-8,11-12,18,20H,9-10,13-17H2,1-2H3,(H,27,28)
• InChIKey: WEGHFQZDGLMORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[3-(1H-benzimidazol-2-yl)propanoyl]-1-isobutyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2647622
• LogD (pH = 7.4): 1.5537775
• Log P: 1.5586044
• Molar Refractivity: 124.5629 cm^3
• Polarizability: 49.65319 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -4.19
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7