{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 852813
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CC1OCCOC1
• InChI: InChI=1S/C19H25N3O4/c1-21(12-16-13-23-5-6-24-16)10-15-11-22(2)20-19(15)14-3-4-17-18(9-14)26-8-7-25-17/h3-4,9,11,16H,5-8,10,12-13H2,1-2H3
• InChIKey: YHXWFBAWNRSFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0068845
• LogD (pH = 7.4): 0.7662789
• Log P: 1.683002
• Molar Refractivity: 109.0139 cm^3
• Polarizability: 39.21942 Å^3
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.6
• LOG S: -0.59
• Polar Surface Area: 57.98 Å^2
• Rotatable Bonds: 5