N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase ID: 365617
• Molecular Formular: C25H28N2O4S
• Molecular Mass: 452.56582
• Monoisotopic Mass: 452.17697839
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC)Cc1cscc1
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C25H28N2O4S/c1-29-23-5-4-19(11-24(23)31-17-22-6-9-30-16-22)14-27(15-21-3-2-8-26-13-21)25(28)12-20-7-10-32-18-20/h2-5,7-8,10-11,13,18,22H,6,9,12,14-17H2,1H3
• InChIKey: RYIRBRUDMVNODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide
• Synonyms: N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8942897
• LogD (pH = 7.4): 2.9655423
• Log P: 2.9665518
• Molar Refractivity: 124.6754 cm^3
• Polarizability: 48.20804 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -4.03
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9