2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 607317
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)C(c2c(C)cccc2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-15-5-2-3-6-17(15)19-7-4-10-24(19)21(26)16-8-9-20-18(13-16)22-14-23(20)11-12-25/h2-3,5-6,8-9,13-14,19,25H,4,7,10-12H2,1H3
• InChIKey: CHJWNAKAPBVFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• Synonyms: 2-(5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.730674
• LogD (pH = 7.4): 2.7936468
• Log P: 2.7945294
• Molar Refractivity: 101.8943 cm^3
• Polarizability: 39.70144 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.21
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4