4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 758913
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)Cc1ccc(cc1)O)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccncc2)CN(CC1=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C22H29N3O3/c1-17(2)11-25-14-21(28-16-19-7-9-23-10-8-19)13-24(15-22(25)27)12-18-3-5-20(26)6-4-18/h3-10,17,21,26H,11-16H2,1-2H3
• InChIKey: RPJOKTVVMITWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-(4-hydroxybenzyl)-1-isobutyl-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.489911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0954783
• LogD (pH = 7.4): 2.250789
• Log P: 2.3218405
• Molar Refractivity: 109.2264 cm^3
• Polarizability: 42.574276 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -2.24
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6