7-(3-chlorophenyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 652624
• Molecular Formular: C19H20ClN5O2
• Molecular Mass: 385.8474
• Monoisotopic Mass: 385.13055259
• SMILES: n1nn(cn1)CCCN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCCn3cnnn3)CCOc2c(c1)O
• InChI: InChI=1S/C19H20ClN5O2/c20-17-4-1-3-14(10-17)15-9-16-12-24(5-2-6-25-13-21-22-23-25)7-8-27-19(16)18(26)11-15/h1,3-4,9-11,13,26H,2,5-8,12H2
• InChIKey: DTPSDONVFLWZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.646641
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7755606
• LogD (pH = 7.4): 2.4129877
• Log P: 2.7742975
• Molar Refractivity: 117.4478 cm^3
• Polarizability: 40.838184 Å^3
• Polar Surface Area: 76.3 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: 2.68
• LOG S: -3.29
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5