7-(3-chlorophenyl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 739141
• Molecular Formular: C21H22ClN3O3
• Molecular Mass: 399.87068
• Monoisotopic Mass: 399.13496926
• SMILES: n1c(noc1CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C21H22ClN3O3/c1-13(2)21-23-19(28-24-21)12-25-6-7-27-20-16(11-25)8-15(10-18(20)26)14-4-3-5-17(22)9-14/h3-5,8-10,13,26H,6-7,11-12H2,1-2H3
• InChIKey: BJBORRGXNPOFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.655991
• LogD (pH = 7.4): 4.8812447
• Log P: 4.8875575
• Molar Refractivity: 109.3983 cm^3
• Polarizability: 42.719788 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.74
• LOG S: -4.3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4