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

• ChemBase ID: 536747
• Molecular Formular: C17H22FN3OS
• Molecular Mass: 335.4394832
• Monoisotopic Mass: 335.14676156
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCC)[C@H](Cc1ncsc1)N
• Canonical SMILES: CCCCN(C(=O)[C@H](Cc1cscn1)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3OS/c1-2-3-8-21(10-13-4-6-14(18)7-5-13)17(22)16(19)9-15-11-23-12-20-15/h4-7,11-12,16H,2-3,8-10,19H2,1H3/t16-/m0/s1
• InChIKey: DEANGRULDIPALH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-butyl-N-[(4-fluorophenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-butyl-N-[(4-fluorophenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
• Synonyms: (2S)-2-amino-N-butyl-N-(4-fluorobenzyl)-3-(1,3-thiazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40441328
• LogD (pH = 7.4): 2.082514
• Log P: 2.597715
• Molar Refractivity: 90.0651 cm^3
• Polarizability: 34.83321 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.64
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 8