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

• ChemBase ID: 425592
• Molecular Formular: C22H20ClF3N2O2S
• Molecular Mass: 468.9196096
• Monoisotopic Mass: 468.08861123
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OC)OCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(s1)C)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C22H20ClF3N2O2S/c1-13-3-4-17(31-13)12-28-5-6-30-21-15(11-28)7-14(8-19(21)29-2)20-18(23)9-16(10-27-20)22(24,25)26/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: CMBUASPESPQKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9954412
• LogD (pH = 7.4): 5.641675
• Log P: 6.008287
• Molar Refractivity: 115.5027 cm^3
• Polarizability: 44.65741 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.77
• LOG S: -6.36
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3