2-(5-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 483602
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-3-24-14-15-7-6-12-23(15)13-16-10-11-19(25-16)20-21-17-8-4-5-9-18(17)22(20)2/h4-5,8-11,15H,3,6-7,12-14H2,1-2H3
• InChIKey: YVNDAHHRLHXVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(5-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1-methyl-1,3-benzodiazole
• Synonyms: 2-(5-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}-2-furyl)-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11014717
• LogD (pH = 7.4): 1.7912972
• Log P: 3.2049918
• Molar Refractivity: 108.7812 cm^3
• Polarizability: 39.798695 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -3.08
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6