N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase ID: 750300
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: n1c(noc1CCC(=O)NCc1cc2c(nsn2)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)nsn2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2S/c24-16(19-11-12-6-7-14-15(10-12)23-26-22-14)8-9-17-20-18(21-25-17)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,24)
• InChIKey: TWKHZHSEHWTLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4538095
• LogD (pH = 7.4): 3.4538095
• Log P: 3.4538095
• Molar Refractivity: 109.2331 cm^3
• Polarizability: 38.346127 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6