N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 742334
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCC(Cc2cscc2)CO)ccc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N3O2S/c22-11-14(8-13-4-7-24-12-13)10-21-18(23)16-3-1-2-15(9-16)17-19-5-6-20-17/h1-7,9,12,14,22H,8,10-11H2,(H,19,20)(H,21,23)
• InChIKey: IBQVMULHUGDMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621293
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4974614
• LogD (pH = 7.4): 2.1333447
• Log P: 2.1618583
• Molar Refractivity: 105.4654 cm^3
• Polarizability: 36.4683 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.12
• LOG S: -3.5
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7