3-(1H-1,3-benzodiazol-1-yl)-N-(oxolan-3-yl)propanamide

• ChemBase ID: 491928
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1cn(c2c1cccc2)CCC(=O)NC1CCOC1
• Canonical SMILES: O=C(NC1COCC1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C14H17N3O2/c18-14(16-11-6-8-19-9-11)5-7-17-10-15-12-3-1-2-4-13(12)17/h1-4,10-11H,5-9H2,(H,16,18)
• InChIKey: MBWPHSTULIBCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-N-(oxolan-3-yl)propanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-N-(oxolan-3-yl)propanamide
• Synonyms: 3-(1H-benzimidazol-1-yl)-N-(tetrahydro-3-furanyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2120051
• LogD (pH = 7.4): 0.5098246
• Log P: 0.51613593
• Molar Refractivity: 70.9782 cm^3
• Polarizability: 28.703182 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: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.46
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4