7-(3-chlorophenyl)-4-(dimethyl-1,3-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 530780
• Molecular Formular: C21H19ClN2O4
• Molecular Mass: 398.83956
• Monoisotopic Mass: 398.10333478
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)nc(oc1C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C21H19ClN2O4/c1-12-19(23-13(2)28-12)21(26)24-6-7-27-20-16(11-24)8-15(10-18(20)25)14-4-3-5-17(22)9-14/h3-5,8-10,25H,6-7,11H2,1-2H3
• InChIKey: QSMXBJPRMHGQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2645564
• LogD (pH = 7.4): 3.2621162
• Log P: 3.2645876
• Molar Refractivity: 105.8863 cm^3
• Polarizability: 41.16783 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -3.17
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2