5-cyclobutyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 844214
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: o1c(nnc1NCC1c2c(CCO1)cccc2)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-7-13-11(4-1)8-9-20-14(13)10-17-16-19-18-15(21-16)12-5-3-6-12/h1-2,4,7,12,14H,3,5-6,8-10H2,(H,17,19)
• InChIKey: LGSOUHXUTUDFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclobutyl-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.479814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.236292
• LogD (pH = 7.4): 2.2359533
• Log P: 2.2362964
• Molar Refractivity: 81.7275 cm^3
• Polarizability: 29.986609 Å^3
• Polar Surface Area: 60.18 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: 2.41
• LOG S: -3.68
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4