N-methyl-N-[(2-methyl-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: 575315
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N(Cc1nc(sc1)C)C)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C20H19N3O2S/c1-12(19(24)22(3)10-15-11-26-13(2)21-15)23-17-9-5-7-14-6-4-8-16(18(14)17)20(23)25/h4-9,11-12H,10H2,1-3H3
• InChIKey: ONTOZVPZFRJNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-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-methyl-N-[(2-methyl-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-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.395046
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2194047
• LogD (pH = 7.4): 2.2203748
• Log P: 2.2203872
• Molar Refractivity: 101.0332 cm^3
• Polarizability: 39.658085 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -4.83
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4