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

• ChemBase ID: 576560
• Molecular Formular: C22H31N3O2S
• Molecular Mass: 401.56544
• Monoisotopic Mass: 401.21369825
• SMILES: n1c(csc1)CN(Cc1cc(OC(CNC(=O)C2CCCCC2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC(CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C22H31N3O2S/c1-17(12-23-22(26)19-8-4-3-5-9-19)27-21-10-6-7-18(11-21)13-25(2)14-20-15-28-16-24-20/h6-7,10-11,15-17,19H,3-5,8-9,12-14H2,1-2H3,(H,23,26)
• InChIKey: DYEOCRKUNRDJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.67423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7291024
• LogD (pH = 7.4): 3.7216024
• Log P: 3.7736492
• Molar Refractivity: 113.3773 cm^3
• Polarizability: 44.312077 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9