4-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 655792
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H19N3O4/c1-2-17-18(22-12-27-17)20(25)23-6-7-26-19-15(11-23)8-14(9-16(19)24)13-4-3-5-21-10-13/h3-5,8-10,12,24H,2,6-7,11H2,1H3
• InChIKey: VYBCAMYAOHEJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7829235
• LogD (pH = 7.4): 1.8388088
• Log P: 1.8423282
• Molar Refractivity: 99.0079 cm^3
• Polarizability: 38.47566 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.23
• LOG S: -3.37
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3