6-chloro-2-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 382331
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(CC2OCCC2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1CC1CCCO1
• InChI: InChI=1S/C16H20ClN3O/c17-11-5-6-13-14(9-11)19-16(18-13)15-4-1-7-20(15)10-12-3-2-8-21-12/h5-6,9,12,15H,1-4,7-8,10H2,(H,18,19)
• InChIKey: QRDGSLHOFPEJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-[1-(tetrahydro-2-furanylmethyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8239016
• LogD (pH = 7.4): 2.4977303
• Log P: 2.9144547
• Molar Refractivity: 83.184 cm^3
• Polarizability: 33.841763 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -3.15
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3