8-(2-methoxypyridin-3-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 741241
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(nccc1)OC)N1CCCC1
• Canonical SMILES: COc1ncccc1C1CC(=O)NCc2c1sc(n2)N1CCCC1
• InChI: InChI=1S/C17H20N4O2S/c1-23-16-11(5-4-6-18-16)12-9-14(22)19-10-13-15(12)24-17(20-13)21-7-2-3-8-21/h4-6,12H,2-3,7-10H2,1H3,(H,19,22)
• InChIKey: PQPFURMECUCIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9333384
• LogD (pH = 7.4): 1.934244
• Log P: 1.9342558
• Molar Refractivity: 92.4937 cm^3
• Polarizability: 34.97544 Å^3
• Polar Surface Area: 67.35 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: 1.02
• LOG S: -2.58
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3