N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 840246
• Molecular Formular: C25H25NO5S
• Molecular Mass: 451.5347
• Monoisotopic Mass: 451.14534391
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cc(OCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(c1)OCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C25H25NO5S/c27-25(20-6-7-23-24(12-20)31-17-30-23)26(14-22-5-2-9-28-22)13-18-3-1-4-21(11-18)29-15-19-8-10-32-16-19/h1,3-4,6-8,10-12,16,22H,2,5,9,13-15,17H2
• InChIKey: DCGNRQAWRMBUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-N-[3-(3-thienylmethoxy)benzyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3847775
• LogD (pH = 7.4): 4.3847775
• Log P: 4.3847775
• Molar Refractivity: 121.7456 cm^3
• Polarizability: 47.00649 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.65
• LOG S: -4.98
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8