4-(benzyloxy)-N-methyl-N-(1,3-thiazol-2-ylmethyl)butanamide

• ChemBase ID: 349662
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: n1c(scc1)CN(C(=O)CCCOCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)CCCOCc1ccccc1
• InChI: InChI=1S/C16H20N2O2S/c1-18(12-15-17-9-11-21-15)16(19)8-5-10-20-13-14-6-3-2-4-7-14/h2-4,6-7,9,11H,5,8,10,12-13H2,1H3
• InChIKey: JKYSNHZCSNGSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-N-methyl-N-(1,3-thiazol-2-ylmethyl)butanamide
• IUPAC Traditional name: 4-(benzyloxy)-N-methyl-N-(1,3-thiazol-2-ylmethyl)butanamide
• Synonyms: 4-(benzyloxy)-N-methyl-N-(1,3-thiazol-2-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.949328
• LogD (pH = 7.4): 1.9495193
• Log P: 1.9495217
• Molar Refractivity: 83.9277 cm^3
• Polarizability: 32.488667 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.59
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8