N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide

• ChemBase ID: 737413
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: n1c(scc1CNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C)N
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C16H18N4O2S/c1-9-2-3-11(6-13(9)20-15(22)10-4-5-10)14(21)18-7-12-8-23-16(17)19-12/h2-3,6,8,10H,4-5,7H2,1H3,(H2,17,19)(H,18,21)(H,20,22)
• InChIKey: IKWCXNYMGWASEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[(cyclopropylcarbonyl)amino]-4-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.43
• LOG S: -1.98
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 3
• LogD (pH = 5.5): 1.8674178
• LogD (pH = 7.4): 1.8981447
• Log P: 1.898552
• Molar Refractivity: 90.809 cm^3
• Polarizability: 33.15155 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.745022
• H Acceptors: 4