3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 343732
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1c(scc1CN(C(=O)CCc1cc2c(OCO2)cc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O3S/c1-12(2)18-19-14(10-24-18)9-20(3)17(21)7-5-13-4-6-15-16(8-13)23-11-22-15/h4,6,8,10,12H,5,7,9,11H2,1-3H3
• InChIKey: ZXBARVWCGLWJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.149936
• LogD (pH = 7.4): 3.150523
• Log P: 3.1505303
• Molar Refractivity: 92.29 cm^3
• Polarizability: 36.039352 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.19
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6