3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-benzyl-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 412203
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O5/c26-11-10-25(14-16-4-2-1-3-5-16)22(27)9-8-20-23-24-21(30-20)13-17-6-7-18-19(12-17)29-15-28-18/h1-7,12,26H,8-11,13-15H2
• InChIKey: SRRQVTISULXGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573572
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1580316
• LogD (pH = 7.4): 1.1580317
• Log P: 1.1580317
• Molar Refractivity: 109.7676 cm^3
• Polarizability: 41.766247 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.28
• LOG S: -3.31
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 9