N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamide

• ChemBase ID: 754357
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: s1c(nnc1CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)N
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1nnc(s1)N
• InChI: InChI=1S/C19H18N4O3S/c20-19-23-22-18(27-19)10-21-17(24)9-14(12-4-2-1-3-5-12)13-6-7-15-16(8-13)26-11-25-15/h1-8,14H,9-11H2,(H2,20,23)(H,21,24)
• InChIKey: OIYFNCPSGBVIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.63905 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.923169
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9443599
• LogD (pH = 7.4): 1.9443613
• Log P: 1.9443625
• Molar Refractivity: 102.5405 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -3.9