2-[(3-methoxyphenyl)amino]-N-[2-(pyridin-2-ylsulfanyl)ethyl]butanamide

• ChemBase ID: 533243
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCSc1ncccc1
• Canonical SMILES: CCC(C(=O)NCCSc1ccccn1)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O2S/c1-3-16(21-14-7-6-8-15(13-14)23-2)18(22)20-11-12-24-17-9-4-5-10-19-17/h4-10,13,16,21H,3,11-12H2,1-2H3,(H,20,22)
• InChIKey: DQZKKEWIYCTUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)amino]-N-[2-(pyridin-2-ylsulfanyl)ethyl]butanamide
• IUPAC Traditional name: 2-[(3-methoxyphenyl)amino]-N-[2-(pyridin-2-ylsulfanyl)ethyl]butanamide
• Synonyms: 2-[(3-methoxyphenyl)amino]-N-[2-(pyridin-2-ylthio)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8177054
• LogD (pH = 7.4): 2.8213472
• Log P: 2.8213937
• Molar Refractivity: 99.7441 cm^3
• Polarizability: 37.999187 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -4.51
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 9