2-amino-8-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 505209
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C19H23N3O3S/c1-11(2)6-7-25-15-5-4-12(8-16(15)24-3)13-9-17(23)21-10-14-18(13)26-19(20)22-14/h4-6,8,13H,7,9-10H2,1-3H3,(H2,20,22)(H,21,23)
• InChIKey: QFFVETCHQQZXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-amino-8-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-amino-8-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.402494
• LogD (pH = 7.4): 2.4180753
• Log P: 2.4182782
• Molar Refractivity: 102.6493 cm^3
• Polarizability: 38.85445 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.47
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5