2,4-dimethyl-N-(prop-2-en-1-yl)-N-propyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 599237
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: c1(c(nc(s1)C)C)C(=O)N(CC=C)CCC
• Canonical SMILES: CCCN(C(=O)c1sc(nc1C)C)CC=C
• InChI: InChI=1S/C12H18N2OS/c1-5-7-14(8-6-2)12(15)11-9(3)13-10(4)16-11/h5H,1,6-8H2,2-4H3
• InChIKey: XUJGPRRWGSQCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-(prop-2-en-1-yl)-N-propyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-N-(prop-2-en-1-yl)-N-propyl-1,3-thiazole-5-carboxamide
• Synonyms: N-allyl-2,4-dimethyl-N-propyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9273967
• LogD (pH = 7.4): 1.9274844
• Log P: 1.9274855
• Molar Refractivity: 67.3898 cm^3
• Polarizability: 25.288435 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.67
• LOG S: -2.37
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5