N-methyl-3-[2-({[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 404327
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1c(CCC(=O)NC)cccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1ccccc1CCC(=O)NC)C
• InChI: InChI=1S/C19H26N4O2S/c1-4-7-18-22-13(2)16(26-18)12-21-19(25)23-15-9-6-5-8-14(15)10-11-17(24)20-3/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,20,24)(H2,21,23,25)
• InChIKey: CAEUAKKNWFJSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[2-({[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-methyl-3-[2-({[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-methyl-3-{2-[({[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.253053
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5141854
• LogD (pH = 7.4): 2.515366
• Log P: 2.5153818
• Molar Refractivity: 104.9871 cm^3
• Polarizability: 39.502422 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.15
• LOG S: -3.77
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8