N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 342402
• Molecular Formular: C24H26N2O4S
• Molecular Mass: 438.53924
• Monoisotopic Mass: 438.16132832
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC(CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H26N2O4S/c1-17(13-25-24(27)19-8-9-22-23(12-19)29-16-28-22)30-20-6-3-5-18(11-20)14-26(2)15-21-7-4-10-31-21/h3-12,17H,13-16H2,1-2H3,(H,25,27)
• InChIKey: AQAUSVNDNCLAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(3-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)propyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.584662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5464797
• LogD (pH = 7.4): 3.314591
• Log P: 4.3101716
• Molar Refractivity: 120.8162 cm^3
• Polarizability: 46.71582 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -4.22
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9