N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 704047
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1nc(cs1)C)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C16H19N3OS/c1-4-9-17-14-8-6-5-7-13(14)16(20)19(3)10-15-18-12(2)11-21-15/h4-8,11,17H,1,9-10H2,2-3H3
• InChIKey: DGRVLISYFQOJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.927773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.712384
• LogD (pH = 7.4): 2.7130601
• Log P: 2.7130687
• Molar Refractivity: 88.0258 cm^3
• Polarizability: 32.39342 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 2.46
• LOG S: -3.5