[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase ID: 553487
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN(Cc1n[nH]cc1)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C15H19N3O3/c1-18(10-12-3-4-16-17-12)9-11-7-14-15(8-13(11)19-2)21-6-5-20-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,17)
• InChIKey: OFPZWKIQCXVBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC Traditional name: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• Synonyms: 1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6861967
• LogD (pH = 7.4): 1.3591647
• Log P: 1.3802328
• Molar Refractivity: 79.7991 cm^3
• Polarizability: 30.61039 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -1.55
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 5