N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase ID: 569513
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1nc(sc1)N)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCc1csc(n1)N
• InChI: InChI=1S/C18H16N4O2S/c1-10(16(23)20-8-12-9-25-18(19)21-12)22-14-7-3-5-11-4-2-6-13(15(11)14)17(22)24/h2-7,9-10H,8H2,1H3,(H2,19,21)(H,20,23)
• InChIKey: OZFAIXDFWVPWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6978214
• LogD (pH = 7.4): 1.7285626
• Log P: 1.7289705
• Molar Refractivity: 95.8695 cm^3
• Polarizability: 37.193005 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -3.87
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4