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

• ChemBase ID: 403012
• Molecular Formular: C21H21F3N2O3
• Molecular Mass: 406.3982496
• Monoisotopic Mass: 406.1504272
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3/c1-28-18-10-14(17-6-5-16(11-25-17)21(22,23)24)9-15-12-26(7-8-29-19(15)18)20(27)13-3-2-4-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3
• InChIKey: ZJKJLZYTKGYAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.569153
• LogD (pH = 7.4): 3.5722466
• Log P: 3.5722861
• Molar Refractivity: 100.4105 cm^3
• Polarizability: 39.06719 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -4.89
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2