2-(furan-2-yl)-1-[(2,4,6-trimethoxyphenyl)methyl]azepane

• ChemBase ID: 430110
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: c1(CN2C(c3occc3)CCCCC2)c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C20H27NO4/c1-22-15-12-19(23-2)16(20(13-15)24-3)14-21-10-6-4-5-8-17(21)18-9-7-11-25-18/h7,9,11-13,17H,4-6,8,10,14H2,1-3H3
• InChIKey: OQFCYEJTGYWOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[(2,4,6-trimethoxyphenyl)methyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[(2,4,6-trimethoxyphenyl)methyl]azepane
• Synonyms: 2-(2-furyl)-1-(2,4,6-trimethoxybenzyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3410958
• LogD (pH = 7.4): 3.0627234
• Log P: 3.5810504
• Molar Refractivity: 97.407 cm^3
• Polarizability: 38.021435 Å^3
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.3
• LOG S: -3.53
• Polar Surface Area: 44.07 Å^2
• Rotatable Bonds: 6