3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 600627
• Molecular Formular: C20H21ClF3N3O2
• Molecular Mass: 427.8478496
• Monoisotopic Mass: 427.12743927
• SMILES: C(C(F)(F)F)(NC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C20H21ClF3N3O2/c1-13-11-27(12-14-10-15(21)5-6-17(14)29-13)9-7-18(28)26-19(20(22,23)24)16-4-2-3-8-25-16/h2-6,8,10,13,19H,7,9,11-12H2,1H3,(H,26,28)
• InChIKey: WTQODOYCKGEZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.710876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6178042
• LogD (pH = 7.4): 3.1792822
• Log P: 3.319857
• Molar Refractivity: 102.9503 cm^3
• Polarizability: 39.429802 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -5.71
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5