(2S)-2-amino-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-3-(1,3-thiazol-4-yl)propanamide

• ChemBase ID: 683346
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)CCOC)[C@H](Cc1ncsc1)N
• Canonical SMILES: COCCN(C(=O)[C@H](Cc1cscn1)N)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H25N3O2S/c1-3-14-4-6-15(7-5-14)11-21(8-9-23-2)18(22)17(19)10-16-12-24-13-20-16/h4-7,12-13,17H,3,8-11,19H2,1-2H3/t17-/m0/s1
• InChIKey: PZQYDCCNCVWYDB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-3-(1,3-thiazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-3-(1,3-thiazol-4-yl)propanamide
• Synonyms: (2S)-2-amino-N-(4-ethylbenzyl)-N-(2-methoxyethyl)-3-(1,3-thiazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15113589
• LogD (pH = 7.4): 1.5269579
• Log P: 2.0421283
• Molar Refractivity: 96.6608 cm^3
• Polarizability: 37.617855 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.44
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 9