(2E)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 575511
• Molecular Formular: C25H26N2O4S
• Molecular Mass: 450.54994
• Monoisotopic Mass: 450.16132832
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)/C=C/c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C25H26N2O4S/c1-29-24-14-19(6-8-23(24)31-21-10-12-30-18-21)16-27(17-20-4-2-11-26-15-20)25(28)9-7-22-5-3-13-32-22/h2-9,11,13-15,21H,10,12,16-18H2,1H3/b9-7+
• InChIKey: CQXCYLDDYMUHCX-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4342828
• LogD (pH = 7.4): 3.5055256
• Log P: 3.5065348
• Molar Refractivity: 125.1702 cm^3
• Polarizability: 48.041325 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.59
• LOG S: -4.41
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8