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

• ChemBase ID: 597430
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(cc1)OC)CN(C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-22(2)11-13-8-12(6-7-16(13)25-5)14-9-17(24)20-10-15-18(14)26-19(21-15)23(3)4/h6-8,14H,9-11H2,1-5H3,(H,20,24)
• InChIKey: UYFKSVACSRBBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.422092
• LogD (pH = 7.4): 1.3470166
• Log P: 2.09307
• Molar Refractivity: 105.3388 cm^3
• Polarizability: 39.926853 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.63
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5