6-methyl-2-[1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 612352
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2c(occ2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccoc1C
• InChI: InChI=1S/C18H19N3O2/c1-11-5-6-14-15(10-11)20-17(19-14)16-4-3-8-21(16)18(22)13-7-9-23-12(13)2/h5-7,9-10,16H,3-4,8H2,1-2H3,(H,19,20)
• InChIKey: HCGJBZCNSTXHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-[1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-[1-(2-methyl-3-furoyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polarizability: 34.099884 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.603457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6638954
• LogD (pH = 7.4): 2.823582
• Log P: 2.826118
• Molar Refractivity: 87.7705 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.56