N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase ID: 651912
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(scc1CNC(=O)CCC(=O)Nc1c(C(C)C)cccc1)N
• Canonical SMILES: O=C(NCc1csc(n1)N)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-11(2)13-5-3-4-6-14(13)21-16(23)8-7-15(22)19-9-12-10-24-17(18)20-12/h3-6,10-11H,7-9H2,1-2H3,(H2,18,20)(H,19,22)(H,21,23)
• InChIKey: MQXXDSKDVPFRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(2-isopropylphenyl)succinamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-(2-isopropylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154861
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.986473
• LogD (pH = 7.4): 2.017216
• Log P: 2.0176234
• Molar Refractivity: 96.1965 cm^3
• Polarizability: 35.913475 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.01
• LOG S: -2.59
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7