2-(dimethylamino)-8-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 735340
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(cc1)OCC=C)OC)N(C)C
• Canonical SMILES: C=CCOc1ccc(cc1OC)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C19H23N3O3S/c1-5-8-25-15-7-6-12(9-16(15)24-4)13-10-17(23)20-11-14-18(13)26-19(21-14)22(2)3/h5-7,9,13H,1,8,10-11H2,2-4H3,(H,20,23)
• InChIKey: WQGFTIPRXCKVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-(dimethylamino)-8-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 8-[4-(allyloxy)-3-methoxyphenyl]-2-(dimethylamino)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7250457
• LogD (pH = 7.4): 2.725249
• Log P: 2.725252
• Molar Refractivity: 102.422 cm^3
• Polarizability: 38.854702 Å^3
• Polar Surface Area: 63.69 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: 1.9
• LOG S: -3.54
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6