N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase ID: 516357
• Molecular Formular: C23H26N2O3S
• Molecular Mass: 410.52914
• Monoisotopic Mass: 410.1664137
• SMILES: C(=O)(N(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1)Cc1cscc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)Cc1cscc1)Cc1ccncc1)C
• InChI: InChI=1S/C23H26N2O3S/c1-18(16-27-2)28-22-5-3-4-20(12-22)15-25(14-19-6-9-24-10-7-19)23(26)13-21-8-11-29-17-21/h3-12,17-18H,13-16H2,1-2H3
• InChIKey: YGFPSOVCLHTLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-(thiophen-3-yl)acetamide
• Synonyms: N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3654473
• LogD (pH = 7.4): 3.473428
• Log P: 3.4750476
• Molar Refractivity: 115.0808 cm^3
• Polarizability: 44.56688 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -4.39
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9