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

• ChemBase ID: 396810
• Molecular Formular: C21H18N4O4
• Molecular Mass: 390.39202
• Monoisotopic Mass: 390.13280508
• SMILES: n1c(oc(n1)CCC(=O)NCc1c2c([nH]cc2)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1cccc2c1cc[nH]2)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N4O4/c26-19(23-11-14-2-1-3-16-15(14)8-9-22-16)6-7-20-24-25-21(29-20)13-4-5-17-18(10-13)28-12-27-17/h1-5,8-10,22H,6-7,11-12H2,(H,23,26)
• InChIKey: HJDFONUYBHOKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7905853
• LogD (pH = 7.4): 1.7905853
• Log P: 1.7905853
• Molar Refractivity: 115.6041 cm^3
• Polarizability: 41.544968 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.9
• LOG S: -4.46
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 6