7-chloro-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 510539
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C20H19ClN4O2/c21-17-6-7-19-16(12-17)13-24(10-11-27-19)20(26)18-14-25(23-22-18)9-8-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
• InChIKey: BEXZQSMVAZAUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7165287
• LogD (pH = 7.4): 3.7165287
• Log P: 3.7165287
• Molar Refractivity: 115.0974 cm^3
• Polarizability: 39.169075 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.54
• LOG S: -5.02
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4