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

• ChemBase ID: 834565
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C15H19N3O2/c1-18-12-6-3-2-5-11(12)17-14(18)8-9-16-15(19)13-7-4-10-20-13/h2-3,5-6,13H,4,7-10H2,1H3,(H,16,19)
• InChIKey: YEWCASKFFLJTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0063745
• LogD (pH = 7.4): 1.1788454
• Log P: 1.1816065
• Molar Refractivity: 75.5485 cm^3
• Polarizability: 30.464273 Å^3
• Polar Surface Area: 56.15 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: 0.71
• LOG S: -1.8
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4