N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase ID: 500867
• Molecular Formular: C20H25NO4S
• Molecular Mass: 375.4818
• Monoisotopic Mass: 375.15042929
• SMILES: c1(oc(cc1)CCC(=O)NC1CC2(OCC1)CCOCC2)c1sccc1
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C20H25NO4S/c22-19(6-4-16-3-5-17(25-16)18-2-1-13-26-18)21-15-7-10-24-20(14-15)8-11-23-12-9-20/h1-3,5,13,15H,4,6-12,14H2,(H,21,22)
• InChIKey: YTSHQGPTGJCCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-3-[5-(2-thienyl)-2-furyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5671507
• LogD (pH = 7.4): 1.5671508
• Log P: 1.5671508
• Molar Refractivity: 99.9746 cm^3
• Polarizability: 40.051773 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -4.89
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 5