5-cyclopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 652708
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: o1c(nnc1NCc1c(cc2c(c1)OCCO2)OC)C1CC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C15H17N3O4/c1-19-11-7-13-12(20-4-5-21-13)6-10(11)8-16-15-18-17-14(22-15)9-2-3-9/h6-7,9H,2-5,8H2,1H3,(H,16,18)
• InChIKey: PQCJXUVSRXJHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.561339
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0945051
• LogD (pH = 7.4): 1.0942245
• Log P: 1.094509
• Molar Refractivity: 80.5238 cm^3
• Polarizability: 29.639393 Å^3
• Polar Surface Area: 78.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -3.17
• Polar Surface Area: 78.64 Å^2
• Rotatable Bonds: 5