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

• ChemBase ID: 666444
• Molecular Formular: C20H20N4O3S
• Molecular Mass: 396.4628
• Monoisotopic Mass: 396.12561152
• SMILES: s1c(nnc1CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)N
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1nnc(s1)N
• InChI: InChI=1S/C20H20N4O3S/c21-20-24-23-19(28-20)8-9-22-18(25)11-15(13-4-2-1-3-5-13)14-6-7-16-17(10-14)27-12-26-16/h1-7,10,15H,8-9,11-12H2,(H2,21,24)(H,22,25)
• InChIKey: XBRBCGSMMLEWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102347
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1813715
• LogD (pH = 7.4): 2.181375
• Log P: 2.1813753
• Molar Refractivity: 107.2399 cm^3
• Polarizability: 40.47283 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -4.15
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 7