N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 788296
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(C(=O)NCCC2OCCN(C2)CC(C)C)scnc1
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)c1scnc1)C
• InChI: InChI=1S/C14H23N3O2S/c1-11(2)8-17-5-6-19-12(9-17)3-4-16-14(18)13-7-15-10-20-13/h7,10-12H,3-6,8-9H2,1-2H3,(H,16,18)
• InChIKey: WKTBZLWZLIROBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-(4-isobutylmorpholin-2-yl)ethyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5082873
• LogD (pH = 7.4): 0.2603053
• Log P: 1.0029684
• Molar Refractivity: 80.399 cm^3
• Polarizability: 30.893972 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -1.68
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6