4-(4-methyl-1,3-oxazole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 334608
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC(C)C)c(nco1)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ocnc1C)C
• InChI: InChI=1S/C20H26N4O4/c1-14(2)8-23-9-17(27-12-16-5-4-6-21-7-16)10-24(11-18(23)25)20(26)19-15(3)22-13-28-19/h4-7,13-14,17H,8-12H2,1-3H3
• InChIKey: MCNWWYQNKNFSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,3-oxazole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(4-methyl-1,3-oxazole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430616
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08488343
• LogD (pH = 7.4): -0.025561122
• Log P: -0.024735771
• Molar Refractivity: 102.753 cm^3
• Polarizability: 39.2577 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.78
• LOG S: -1.59
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5