(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 863084
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(c[nH]n1)CNCC1c2c(CCO1)cccc2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H25N3O/c1-15-7-8-18(11-16(15)2)22-19(13-24-25-22)12-23-14-21-20-6-4-3-5-17(20)9-10-26-21/h3-8,11,13,21,23H,9-10,12,14H2,1-2H3,(H,24,25)
• InChIKey: XIUSHVSKSCLZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: (3,4-dihydro-1H-isochromen-1-ylmethyl){[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6042688
• LogD (pH = 7.4): 3.0236998
• Log P: 4.67285
• Molar Refractivity: 106.4759 cm^3
• Polarizability: 41.886105 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.06
• LOG S: -4.17
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5