N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase ID: 833309
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1c(oc(n1)CCC(=O)NCc1cc2c(OCO2)cc1)C1CCCCC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C19H23N3O4/c23-17(20-11-13-6-7-15-16(10-13)25-12-24-15)8-9-18-21-22-19(26-18)14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-12H2,(H,20,23)
• InChIKey: MMGBAHZCEQLEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.643083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.90362
• LogD (pH = 7.4): 1.90362
• Log P: 1.90362
• Molar Refractivity: 95.0589 cm^3
• Polarizability: 36.359417 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -4.2