[(2-methoxynaphthalen-1-yl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase ID: 462215
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: c1(nnn(c1)CCN(Cc1c2c(ccc1OC)cccc2)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc2c(c1CN(CCn1nnc(c1)C(=O)N1CCSCC1)C)cccc2
• InChI: InChI=1S/C22H27N5O2S/c1-25(15-19-18-6-4-3-5-17(18)7-8-21(19)29-2)9-10-27-16-20(23-24-27)22(28)26-11-13-30-14-12-26/h3-8,16H,9-15H2,1-2H3
• InChIKey: YQVKAZFPJNPEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxynaphthalen-1-yl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC Traditional name: [(2-methoxynaphthalen-1-yl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• Synonyms: N-[(2-methoxy-1-naphthyl)methyl]-N-methyl-2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14157109
• LogD (pH = 7.4): 1.9090158
• Log P: 2.6401546
• Molar Refractivity: 132.7234 cm^3
• Polarizability: 47.223255 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.6
• LOG S: -3.93
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6