3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide

• ChemBase ID: 367402
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: n1c(csc1)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1ncsc1
• InChI: InChI=1S/C21H20N2O3S/c24-21(22-9-8-17-12-27-13-23-17)11-18(15-4-2-1-3-5-15)16-6-7-19-20(10-16)26-14-25-19/h1-7,10,12-13,18H,8-9,11,14H2,(H,22,24)
• InChIKey: UHKQYOZCDHOPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2178142
• LogD (pH = 7.4): 3.2180996
• Log P: 3.2181032
• Molar Refractivity: 103.0942 cm^3
• Polarizability: 40.171017 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.95
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7