1-methyl-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 728015
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(nc2c(n1C)cccc2)C1N(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H30N4O/c1-20(2,24-11-13-25-14-12-24)15-23-10-6-9-18(23)19-21-16-7-4-5-8-17(16)22(19)3/h4-5,7-8,18H,6,9-15H2,1-3H3
• InChIKey: NJCCYVMCVUTWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-2-yl}-1,3-benzodiazole
• Synonyms: 1-methyl-2-[1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-2-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44990304
• LogD (pH = 7.4): 1.2775964
• Log P: 2.6127927
• Molar Refractivity: 101.1718 cm^3
• Polarizability: 40.823257 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -3.02
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4