N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase ID: 850846
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1c(scc1)CN(C(=O)CCc1ccncc1)CCO
• Canonical SMILES: OCCN(C(=O)CCc1ccncc1)Cc1nccs1
• InChI: InChI=1S/C14H17N3O2S/c18-9-8-17(11-13-16-7-10-20-13)14(19)2-1-12-3-5-15-6-4-12/h3-7,10,18H,1-2,8-9,11H2
• InChIKey: OTSJWEIXIYSJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(pyridin-4-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• Synonyms: N-(2-hydroxyethyl)-3-pyridin-4-yl-N-(1,3-thiazol-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12787095
• LogD (pH = 7.4): 0.24288678
• Log P: 0.2446302
• Molar Refractivity: 76.8656 cm^3
• Polarizability: 29.707417 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -0.88
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7