N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 391208
• Molecular Formular: C27H29NO4S
• Molecular Mass: 463.58846
• Monoisotopic Mass: 463.18172941
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)C3CC(OCC3)(C)C)cc2)cc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C27H29NO4S/c1-16(29)24-8-9-25(33-24)18-4-6-21-17(12-18)5-7-23-22(21)13-20(32-23)15-28-26(30)19-10-11-31-27(2,3)14-19/h4-9,12,19-20H,10-11,13-15H2,1-3H3,(H,28,30)
• InChIKey: UQZXZUZDMVGNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.907484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1591873
• LogD (pH = 7.4): 4.1591873
• Log P: 4.1591873
• Molar Refractivity: 129.3655 cm^3
• Polarizability: 52.57002 Å^3
• Polar Surface Area: 64.63 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: 4.33
• LOG S: -7.21
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5