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

• ChemBase ID: 818435
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(S(=O)(=O)C)cc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)S(=O)(=O)C)sc(n2)N(C)C
• InChI: InChI=1S/C16H19N3O3S2/c1-19(2)16-18-13-9-17-14(20)8-12(15(13)23-16)10-4-6-11(7-5-10)24(3,21)22/h4-7,12H,8-9H2,1-3H3,(H,17,20)
• InChIKey: XHRWARBNRSBQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.314619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.149447
• LogD (pH = 7.4): 1.14965
• Log P: 1.1496531
• Molar Refractivity: 94.3365 cm^3
• Polarizability: 36.396645 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -3.02
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3