3-({2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 710485
• Molecular Formular: C26H21F3N2OS
• Molecular Mass: 466.5179496
• Monoisotopic Mass: 466.13266896
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCC(Sc2c1cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H21F3N2OS/c27-26(28,29)20-8-5-7-18(15-20)23-12-13-31(22-10-3-4-11-24(22)33-23)16-19-14-17-6-1-2-9-21(17)30-25(19)32/h1-11,14-15,23H,12-13,16H2,(H,30,32)
• InChIKey: JEDSJCXEIDFWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepin-5-yl}methyl)-1H-quinolin-2-one
• Synonyms: 3-{[2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Polarizability: 47.08478 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 13.552546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2826695
• LogD (pH = 7.4): 6.282969
• Log P: 6.2829733
• Molar Refractivity: 129.6465 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• H Acceptors: 1
• H Donor: 1
• Log P: 5.94
• LOG S: -8.13