2-(dimethylamino)-8-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 394123
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c12sc(nc1CNC(=O)CC2c1cc2c(cc1OC)CCC2)N(C)C
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C19H23N3O2S/c1-22(2)19-21-15-10-20-17(23)9-14(18(15)25-19)13-7-11-5-4-6-12(11)8-16(13)24-3/h7-8,14H,4-6,9-10H2,1-3H3,(H,20,23)
• InChIKey: OJHNTYZXXRZEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.159153
• LogD (pH = 7.4): 3.159356
• Log P: 3.1593587
• Molar Refractivity: 99.6773 cm^3
• Polarizability: 37.526485 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.51
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3