1-(2-hydroxyethyl)-N-(4-phenylbutan-2-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 471560
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(CCc1ccccc1)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C20H23N3O2/c1-15(7-8-16-5-3-2-4-6-16)22-20(25)17-9-10-19-18(13-17)21-14-23(19)11-12-24/h2-6,9-10,13-15,24H,7-8,11-12H2,1H3,(H,22,25)
• InChIKey: JTSUVANOQOKCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-(4-phenylbutan-2-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-(4-phenylbutan-2-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-(1-methyl-3-phenylpropyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.674761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.675021
• LogD (pH = 7.4): 2.7407472
• Log P: 2.7416725
• Molar Refractivity: 98.52 cm^3
• Polarizability: 38.67253 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.91
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7