2-methyl-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)propan-1-one

• ChemBase ID: 452511
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)C(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-6-7-15-16(13-14)22-18(21-15)17-5-4-8-24(17)19(25)20(2,3)23-9-11-26-12-10-23/h6-7,13,17H,4-5,8-12H2,1-3H3,(H,21,22)
• InChIKey: SZDXQHCDZQCLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• Synonyms: 6-methyl-2-{1-[2-methyl-2-(4-morpholinyl)propanoyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.468738
• LogD (pH = 7.4): 2.2841306
• Log P: 2.306665
• Molar Refractivity: 101.1476 cm^3
• Polarizability: 40.474842 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.74
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3