1-cyclohexyl-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 400039
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: N1(C(=O)CN(Cc2n(ccc2)c2cnccc2)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C27H33N5O2/c33-27-20-30(17-25-11-6-14-31(25)24-10-5-13-29-16-24)18-26(34-21-22-7-4-12-28-15-22)19-32(27)23-8-2-1-3-9-23/h4-7,10-16,23,26H,1-3,8-9,17-21H2
• InChIKey: AYLIEKLHYNNTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-6-(3-pyridinylmethoxy)-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5081167
• LogD (pH = 7.4): 2.7792704
• Log P: 2.8442206
• Molar Refractivity: 141.9885 cm^3
• Polarizability: 52.017445 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.57
• LOG S: -2.43
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7