N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]cyclohexanecarboxamide

• ChemBase ID: 851942
• Molecular Formular: C23H32N2O2S
• Molecular Mass: 400.57738
• Monoisotopic Mass: 400.21844927
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C)C1CCCCC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C23H32N2O2S/c1-18(14-24-23(26)21-8-4-3-5-9-21)27-22-10-6-7-19(13-22)15-25(2)16-20-11-12-28-17-20/h6-7,10-13,17-18,21H,3-5,8-9,14-16H2,1-2H3,(H,24,26)
• InChIKey: BQNTZKKYENVFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]cyclohexanecarboxamide
• Synonyms: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.735887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2389717
• LogD (pH = 7.4): 4.011712
• Log P: 4.8138266
• Molar Refractivity: 115.7969 cm^3
• Polarizability: 45.188297 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -4.64
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9