N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase ID: 572834
• Molecular Formular: C19H18N2OS
• Molecular Mass: 322.42402
• Monoisotopic Mass: 322.11398421
• SMILES: C(=O)(c1ccc(CSc2ncccc2)cc1)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)CSc1ccccn1)CC#C
• InChI: InChI=1S/C19H18N2OS/c1-3-13-21(14-4-2)19(22)17-10-8-16(9-11-17)15-23-18-7-5-6-12-20-18/h1,4-12H,2,13-15H2
• InChIKey: HPYCSJGIRRVPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• Synonyms: N-allyl-N-prop-2-yn-1-yl-4-[(pyridin-2-ylthio)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8530416
• LogD (pH = 7.4): 3.8562276
• Log P: 3.8562684
• Molar Refractivity: 97.25 cm^3
• Polarizability: 36.475376 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -4.28
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 8