2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 861501
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)C2(COC)CCC2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H25N3O2/c1-13-6-7-14-15(11-13)21-17(20-14)16-5-3-10-22(16)18(23)19(12-24-2)8-4-9-19/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,20,21)
• InChIKey: YQIFNJOQPWDFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6125712
• LogD (pH = 7.4): 2.7723339
• Log P: 2.7748713
• Molar Refractivity: 92.464 cm^3
• Polarizability: 37.105785 Å^3
• Polar Surface Area: 58.22 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: 2.07
• LOG S: -3.35
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4