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

• ChemBase ID: 720450
• Molecular Formular: C22H20N6O2S
• Molecular Mass: 432.4982
• Monoisotopic Mass: 432.13684491
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N6O2S/c1-28(13-14-6-7-18-19(10-14)27-31-26-18)22(29)9-8-20-24-25-21(30-20)11-15-12-23-17-5-3-2-4-16(15)17/h2-7,10,12,23H,8-9,11,13H2,1H3
• InChIKey: HBHDZGQDAOCDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.959842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.467291
• LogD (pH = 7.4): 2.4672914
• Log P: 2.4672914
• Molar Refractivity: 119.2773 cm^3
• Polarizability: 46.458557 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -5.55
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 7