3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 609055
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(NC(=O)c2cc(CN([C@@H]3[C@@H](O)COC3)CC)ccc2)ncc(s1)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C18H23N3O3S/c1-3-21(15-10-24-11-16(15)22)9-13-5-4-6-14(7-13)17(23)20-18-19-8-12(2)25-18/h4-8,15-16,22H,3,9-11H2,1-2H3,(H,19,20,23)/t15-,16-/m0/s1
• InChIKey: YKZLGJYVARIXOY-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.316925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36004713
• LogD (pH = 7.4): 2.0716848
• Log P: 2.5631707
• Molar Refractivity: 99.328 cm^3
• Polarizability: 37.506996 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -3.92
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6