N-(2-methoxyethyl)-2-[(prop-2-en-1-yl)amino]-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 636439
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1NCC=C)Cc1cccs1
• InChI: InChI=1S/C18H22N2O2S/c1-3-10-19-17-9-5-4-8-16(17)18(21)20(11-12-22-2)14-15-7-6-13-23-15/h3-9,13,19H,1,10-12,14H2,2H3
• InChIKey: KDQUNAUPLWGAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[(prop-2-en-1-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(prop-2-en-1-ylamino)-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 2-(allylamino)-N-(2-methoxyethyl)-N-(2-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.921696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7151117
• LogD (pH = 7.4): 3.7156384
• Log P: 3.715645
• Molar Refractivity: 96.8323 cm^3
• Polarizability: 35.885105 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.54
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9