N-[3-(furan-2-yl)-3-phenylpropyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 566376
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: n1c([nH]c2c1cc(C(=O)NCCC(c1occc1)c1ccccc1)cc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-14-21-24-18-9-8-16(13-19(18)25-21)22(27)23-11-10-17(20-7-4-12-28-20)15-5-2-1-3-6-15/h1-9,12-13,17,26H,10-11,14H2,(H,23,27)(H,24,25)
• InChIKey: ZOVGRMKGRQQIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[3-(2-furyl)-3-phenylpropyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.70516
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.488491
• LogD (pH = 7.4): 2.5001144
• Log P: 2.500456
• Molar Refractivity: 106.1666 cm^3
• Polarizability: 41.51078 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.61
• LOG S: -4.17
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 7