N-[2-(furan-2-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 696285
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCCc1ccco1
• InChI: InChI=1S/C18H19NO3/c1-11-6-7-15-13(3)17(22-16(15)12(11)2)18(20)19-9-8-14-5-4-10-21-14/h4-7,10H,8-9H2,1-3H3,(H,19,20)
• InChIKey: CHIOUYLGYYZGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[2-(2-furyl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2804165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5116303
• LogD (pH = 7.4): 3.5116303
• Log P: 3.5116303
• Molar Refractivity: 85.7442 cm^3
• Polarizability: 32.975685 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -5.38
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 4