methyl 1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)aziridine-2-carboxylate

• ChemBase ID: 704535
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: N1(C(C1)C(=O)OC)C(=O)c1c(nccc1)SC/C=C/c1ccccc1
• Canonical SMILES: COC(=O)C1CN1C(=O)c1cccnc1SC/C=C/c1ccccc1
• InChI: InChI=1S/C19H18N2O3S/c1-24-19(23)16-13-21(16)18(22)15-10-5-11-20-17(15)25-12-6-9-14-7-3-2-4-8-14/h2-11,16H,12-13H2,1H3/b9-6+
• InChIKey: JBFLDBASBOGJGD-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)aziridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonyl)aziridine-2-carboxylate
• Synonyms: methyl 1-[(2-{[(2E)-3-phenylprop-2-en-1-yl]thio}pyridin-3-yl)carbonyl]aziridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1709404
• LogD (pH = 7.4): 3.1711574
• Log P: 3.17116
• Molar Refractivity: 99.4557 cm^3
• Polarizability: 37.68447 Å^3
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -4.99
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 7