8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 652591
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(cc1)OCC)Cl)N(C)C
• Canonical SMILES: CCOc1ccc(cc1Cl)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C17H20ClN3O2S/c1-4-23-14-6-5-10(7-12(14)18)11-8-15(22)19-9-13-16(11)24-17(20-13)21(2)3/h5-7,11H,4,8-9H2,1-3H3,(H,19,22)
• InChIKey: XQQCJHYZRLBDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.988751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1123197
• LogD (pH = 7.4): 3.1125224
• Log P: 3.112526
• Molar Refractivity: 96.3495 cm^3
• Polarizability: 36.65176 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -4.03
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4