({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine

• ChemBase ID: 369342
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(ncnn1C)C(NCc1c(c(OC)ccc1)OCCN(C)C)CC
• Canonical SMILES: CCC(c1ncnn1C)NCc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C18H29N5O2/c1-6-15(18-20-13-21-23(18)4)19-12-14-8-7-9-16(24-5)17(14)25-11-10-22(2)3/h7-9,13,15,19H,6,10-12H2,1-5H3
• InChIKey: LYJCKYRWVUHPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine
• IUPAC Traditional name: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amine
• Synonyms: N-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3350878
• LogD (pH = 7.4): 0.48122317
• Log P: 1.8651632
• Molar Refractivity: 111.2865 cm^3
• Polarizability: 38.584183 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -1.46
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 10