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

• ChemBase ID: 636630
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: n1nn(cn1)CCCC(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C21H23N5O3/c1-15-4-6-16(7-5-15)17-11-18-13-25(9-10-29-21(18)19(27)12-17)20(28)3-2-8-26-14-22-23-24-26/h4-7,11-12,14,27H,2-3,8-10,13H2,1H3
• InChIKey: XLDFRPMJVOSMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.650732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2491062
• LogD (pH = 7.4): 2.2467222
• Log P: 2.249137
• Molar Refractivity: 121.9543 cm^3
• Polarizability: 42.33933 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -3.86
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5