N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 466341
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-5-19-17-21-11(2)15(24-17)16(22)20-10-12-6-7-14-13(8-12)9-18(3,4)23-14/h6-8H,5,9-10H2,1-4H3,(H,19,21)(H,20,22)
• InChIKey: VGYJTBJMYIKSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7876525
• LogD (pH = 7.4): 2.7878401
• Log P: 2.7878428
• Molar Refractivity: 97.4752 cm^3
• Polarizability: 36.212345 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.49
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5