2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase ID: 582096
• Molecular Formular: C26H29NO4S
• Molecular Mass: 451.57776
• Monoisotopic Mass: 451.18172941
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C26H29NO4S/c1-29-25-10-3-2-9-24(25)26(28)27(18-23-8-5-13-30-23)17-21-6-4-7-22(16-21)31-14-11-20-12-15-32-19-20/h2-4,6-7,9-10,12,15-16,19,23H,5,8,11,13-14,17-18H2,1H3
• InChIKey: KYWPTDDZWSWNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC Traditional name: 2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• Synonyms: 2-methoxy-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8925343
• LogD (pH = 7.4): 4.8925343
• Log P: 4.8925343
• Molar Refractivity: 127.1969 cm^3
• Polarizability: 48.804733 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.4
• LOG S: -5.83
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9