methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase ID: 697907
• Molecular Formular: C13H19N3OS
• Molecular Mass: 265.37446
• Monoisotopic Mass: 265.12488324
• SMILES: n1c(scc1CN(Cc1nc(oc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C13H19N3OS/c1-9(2)13-15-12(8-18-13)6-16(4)5-11-7-17-10(3)14-11/h7-9H,5-6H2,1-4H3
• InChIKey: PIQKYDBISZUKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7333567
• LogD (pH = 7.4): 1.8899835
• Log P: 1.8923953
• Molar Refractivity: 72.1695 cm^3
• Polarizability: 27.942518 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -1.46
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5