2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylpropyl)-1H-1,3-benzodiazole

• ChemBase ID: 566574
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C18H27N3O/c1-14(2)10-21-17-7-5-4-6-16(17)19-18(21)12-20-9-8-15(11-20)13-22-3/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: WAWCUJNOTDIPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylpropyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-(2-methylpropyl)-1,3-benzodiazole
• Synonyms: 1-isobutyl-2-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30857953
• LogD (pH = 7.4): 2.0689533
• Log P: 2.7608213
• Molar Refractivity: 90.0728 cm^3
• Polarizability: 36.348595 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -3.38
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6