N-(furan-2-ylmethyl)-2-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 605897
• Molecular Formular: C19H17N3O3S
• Molecular Mass: 367.42158
• Monoisotopic Mass: 367.09906242
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1sccc1)Cc1occc1)cc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C19H17N3O3S/c23-12-18-20-16-6-5-13(9-17(16)21-18)19(24)22(10-14-3-1-7-25-14)11-15-4-2-8-26-15/h1-9,23H,10-12H2,(H,20,21)
• InChIKey: BAVTYZOXDQRUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2-furylmethyl)-2-(hydroxymethyl)-N-(2-thienylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.93
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.23

JChem

• Molar Refractivity: 98.4892 cm^3
• Polarizability: 38.328 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.687496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2740915
• LogD (pH = 7.4): 2.2850466
• Log P: 2.2853873