(2R)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-2-carboxamide

• ChemBase ID: 451169
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C15H19N3O2/c1-10-4-2-5-11-14(10)18-13(17-11)7-8-16-15(19)12-6-3-9-20-12/h2,4-5,12H,3,6-9H2,1H3,(H,16,19)(H,17,18)/t12-/m1/s1
• InChIKey: IVHZJLHEJWVLKX-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-2-carboxamide
• IUPAC Traditional name: (2R)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-2-carboxamide
• Synonyms: (2R)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0898874
• LogD (pH = 7.4): 1.463295
• Log P: 1.4713519
• Molar Refractivity: 75.693 cm^3
• Polarizability: 30.46729 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -1.77
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4