N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 687894
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cc1ccco1
• InChI: InChI=1S/C23H22N2O4/c1-2-11-25(15-20-8-5-12-27-20)23(26)22-14-21(29-24-22)16-28-19-10-9-17-6-3-4-7-18(17)13-19/h1,5,8-10,12-14H,3-4,6-7,11,15-16H2
• InChIKey: UVVGSJFCNNVVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-N-2-propyn-1-yl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.973494
• LogD (pH = 7.4): 3.973494
• Log P: 3.973494
• Molar Refractivity: 109.019 cm^3
• Polarizability: 40.491364 Å^3
• Polar Surface Area: 68.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -5.45
• Polar Surface Area: 68.71 Å^2
• Rotatable Bonds: 8