N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 572182
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)OCO2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H19NO4S/c1-24-15-5-2-13(3-6-15)11-19(8-9-20)18(21)14-4-7-16-17(10-14)23-12-22-16/h2-7,10,20H,8-9,11-12H2,1H3
• InChIKey: ZDWUXDXVGPUYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.55706
• LogD (pH = 7.4): 2.55706
• Log P: 2.55706
• Molar Refractivity: 94.3605 cm^3
• Polarizability: 36.252224 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.02
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6