2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 430410
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCC1COCCO1
• InChI: InChI=1S/C16H18N2O3S/c19-16(17-9-13-10-20-6-7-21-13)14-11-22-15(18-14)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,17,19)
• InChIKey: MYXCQNNBYLYDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5174465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8438997
• LogD (pH = 7.4): 1.8439009
• Log P: 1.8439009
• Molar Refractivity: 83.8203 cm^3
• Polarizability: 32.210346 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.51
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5