{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase ID: 758260
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1c(cc([nH]1)COC)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-21(12-16-10-17(13-22-2)20-19-16)11-14-7-8-23-18-6-4-3-5-15(18)9-14/h3-6,10,14H,7-9,11-13H2,1-2H3,(H,19,20)
• InChIKey: LSFVNBQBPOULCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC Traditional name: {[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• Synonyms: 1-[5-(methoxymethyl)-1H-pyrazol-3-yl]-N-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.781707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24737954
• LogD (pH = 7.4): 1.5230525
• Log P: 2.287548
• Molar Refractivity: 92.3823 cm^3
• Polarizability: 35.386417 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -2.7
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6