N-(1-benzothiophen-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 629125
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C20H23N3O3S/c1-22(13-17-9-14-5-2-3-7-19(14)27-17)20(25)18-10-16(26-21-18)12-23-8-4-6-15(24)11-23/h2-3,5,7,9-10,15,24H,4,6,8,11-13H2,1H3
• InChIKey: ZQRMJMVHBNJXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92856526
• LogD (pH = 7.4): 2.259172
• Log P: 2.3914318
• Molar Refractivity: 105.6603 cm^3
• Polarizability: 41.061405 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.19
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5