7-chloro-4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 315145
• Molecular Formular: C19H15Cl2FN4O2
• Molecular Mass: 421.2524032
• Monoisotopic Mass: 420.05560932
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H15Cl2FN4O2/c20-14-2-4-18-13(7-14)9-25(5-6-28-18)19(27)17-11-26(24-23-17)10-12-1-3-15(22)8-16(12)21/h1-4,7-8,11H,5-6,9-10H2
• InChIKey: OZTFOXJUKKDYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[1-(2-chloro-4-fluorobenzyl)-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): 4.174614
• LogD (pH = 7.4): 4.174614
• Log P: 4.174614
• Molar Refractivity: 115.3636 cm^3
• Polarizability: 39.07881 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.06
• LOG S: -5.04
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3