N-methyl-3-phenoxy-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 535606
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: n1c(scc1CN(C(=O)CCOc1ccccc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CCOc1ccccc1
• InChI: InChI=1S/C17H22N2O2S/c1-13(2)17-18-14(12-22-17)11-19(3)16(20)9-10-21-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: HTLMSRIKNXGHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-phenoxy-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-phenoxypropanamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0017102
• LogD (pH = 7.4): 3.0022972
• Log P: 3.0023048
• Molar Refractivity: 87.8617 cm^3
• Polarizability: 34.233932 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -3.84
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7