N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}cyclohexanecarboxamide

• ChemBase ID: 690486
• Molecular Formular: C23H33N3O2S
• Molecular Mass: 415.59202
• Monoisotopic Mass: 415.22934831
• SMILES: n1c(csc1C)CN(Cc1ccc(cc1)OCCN(C(=O)C1CCCCC1)C)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1ccc(cc1)OCCN(C(=O)C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O2S/c1-18-24-21(17-29-18)16-25(2)15-19-9-11-22(12-10-19)28-14-13-26(3)23(27)20-7-5-4-6-8-20/h9-12,17,20H,4-8,13-16H2,1-3H3
• InChIKey: GLUXBXHECJTNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}cyclohexanecarboxamide
• Synonyms: N-methyl-N-{2-[4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]ethyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4217136
• LogD (pH = 7.4): 3.6139913
• Log P: 3.703815
• Molar Refractivity: 118.2959 cm^3
• Polarizability: 46.071693 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -3.67
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9