1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 852006
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1nn(cn1)CCC(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)CCn1cnnn1
• InChI: InChI=1S/C20H21N5O3/c1-14-4-2-3-5-17(14)15-10-16-12-24(8-9-28-20(16)18(26)11-15)19(27)6-7-25-13-21-22-23-25/h2-5,10-11,13,26H,6-9,12H2,1H3
• InChIKey: FLRWWNKFOLAGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 7-(2-methylphenyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9604446
• LogD (pH = 7.4): 1.958025
• Log P: 1.9604756
• Molar Refractivity: 117.1993 cm^3
• Polarizability: 40.500164 Å^3
• Polar Surface Area: 93.37 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: 1.88
• LOG S: -3.57
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4