9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 462058
• Molecular Formular: C16H15F3N2O2
• Molecular Mass: 324.2977096
• Monoisotopic Mass: 324.10856239
• SMILES: C(c1cnc(c2cc3c(c(c2)OC)OCCNC3)cc1)(F)(F)F
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O2/c1-22-14-7-10(6-11-8-20-4-5-23-15(11)14)13-3-2-12(9-21-13)16(17,18)19/h2-3,6-7,9,20H,4-5,8H2,1H3
• InChIKey: KAWMXLBYPRTFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18352433
• LogD (pH = 7.4): 1.4232789
• Log P: 2.737979
• Molar Refractivity: 78.8444 cm^3
• Polarizability: 30.881947 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -2.79
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 2