N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(3-ethylphenyl)butanediamide

• ChemBase ID: 490699
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1c(scc1CCCNC(=O)CCC(=O)Nc1cc(ccc1)CC)N
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H24N4O2S/c1-2-13-5-3-6-14(11-13)21-17(24)9-8-16(23)20-10-4-7-15-12-25-18(19)22-15/h3,5-6,11-12H,2,4,7-10H2,1H3,(H2,19,22)(H,20,23)(H,21,24)
• InChIKey: YLMFEOBCSIPKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(3-ethylphenyl)butanediamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(3-ethylphenyl)succinamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(3-ethylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156166
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1939998
• LogD (pH = 7.4): 2.2554321
• Log P: 2.2562783
• Molar Refractivity: 101.1023 cm^3
• Polarizability: 37.75032 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.08
• LOG S: -3.6
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 9