N-[5-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]propanamide

• ChemBase ID: 638066
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1c(sc(c1C)C)CCNC(=O)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-5-16(23)22-14-10-13(6-7-15(14)25-4)21-18(24)19-9-8-17-20-11(2)12(3)26-17/h6-7,10H,5,8-9H2,1-4H3,(H,22,23)(H2,19,21,24)
• InChIKey: JDFLJYFDYREIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.318729
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3511684
• LogD (pH = 7.4): 2.352318
• Log P: 2.3523378
• Molar Refractivity: 103.9427 cm^3
• Polarizability: 38.363113 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.79
• LOG S: -4.33
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7