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

• ChemBase ID: 628439
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1nc(ccc1O)C)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1nc(C)ccc1O)sc(n2)N1CCCC1
• InChI: InChI=1S/C17H20N4O2S/c1-10-4-5-13(22)15(19-10)11-8-14(23)18-9-12-16(11)24-17(20-12)21-6-2-3-7-21/h4-5,11,22H,2-3,6-9H2,1H3,(H,18,23)
• InChIKey: JDOUVMHZAAZSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.829975 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.896791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3796693
• LogD (pH = 7.4): 1.4406973
• Log P: 1.4551575
• Molar Refractivity: 91.8145 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.73