N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 498799
• Molecular Formular: C25H25N3O2S
• Molecular Mass: 431.5499
• Monoisotopic Mass: 431.16674806
• SMILES: c1(C(=O)NCCOc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)scnc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1scnc1
• InChI: InChI=1S/C25H25N3O2S/c1-28(17-21-7-4-6-20-5-2-3-8-23(20)21)16-19-9-11-22(12-10-19)30-14-13-27-25(29)24-15-26-18-31-24/h2-12,15,18H,13-14,16-17H2,1H3,(H,27,29)
• InChIKey: HABIPZWLWQSPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.598779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9098822
• LogD (pH = 7.4): 2.4760244
• Log P: 4.1381907
• Molar Refractivity: 125.1833 cm^3
• Polarizability: 49.064156 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: 4.33
• LOG S: -5.01
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9