7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 760010
• Molecular Formular: C15H12ClF3N2O2
• Molecular Mass: 344.7161896
• Monoisotopic Mass: 344.05393997
• SMILES: C(c1cc(c(c2cc3c(c(c2)O)OCCNC3)nc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1c1cc(O)c2c(c1)CNCCO2)C(F)(F)F
• InChI: InChI=1S/C15H12ClF3N2O2/c16-11-5-10(15(17,18)19)7-21-13(11)8-3-9-6-20-1-2-23-14(9)12(22)4-8/h3-5,7,20,22H,1-2,6H2
• InChIKey: AIPAWNGNGOIWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4648285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46869045
• LogD (pH = 7.4): 2.1653395
• Log P: 2.9528804
• Molar Refractivity: 79.1669 cm^3
• Polarizability: 30.963263 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -3.2
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 1