3-chloro-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 381457
• Molecular Formular: C25H26ClNO5
• Molecular Mass: 455.93064
• Monoisotopic Mass: 455.14995062
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cccc(c1)Cl)CC1CCCO1
• InChI: InChI=1S/C25H26ClNO5/c1-29-23-10-9-18(13-24(23)32-17-22-8-4-12-31-22)15-27(16-21-7-3-11-30-21)25(28)19-5-2-6-20(26)14-19/h2,4-6,8-10,12-14,21H,3,7,11,15-17H2,1H3
• InChIKey: VFRFRSXRMVCNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-chloro-N-[3-(2-furylmethoxy)-4-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 4.91
• LOG S: -5.3
• Polar Surface Area: 61.14 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4877224
• LogD (pH = 7.4): 4.4877224
• Log P: 4.4877224
• Molar Refractivity: 122.5318 cm^3
• Polarizability: 47.147728 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 9