5-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-8-methoxy-2,5-dihydro-1,4-benzoxazepin-3-amine

• ChemBase ID: 823856
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C2N=C(COc3c2ccc(c3)OC)N)c(c2c(ccc(c2)C)C)n[nH]c1
• Canonical SMILES: COc1ccc2c(c1)OCC(=NC2c1c[nH]nc1c1cc(C)ccc1C)N
• InChI: InChI=1S/C21H22N4O2/c1-12-4-5-13(2)16(8-12)21-17(10-23-25-21)20-15-7-6-14(26-3)9-18(15)27-11-19(22)24-20/h4-10,20H,11H2,1-3H3,(H2,22,24)(H,23,25)
• InChIKey: NGSHQAQJSDMSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-8-methoxy-2,5-dihydro-1,4-benzoxazepin-3-amine
• IUPAC Traditional name: 5-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-8-methoxy-2,5-dihydro-1,4-benzoxazepin-3-amine
• Synonyms: 5-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-8-methoxy-2,5-dihydro-1,4-benzoxazepin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2286042
• LogD (pH = 7.4): 2.4954746
• Log P: 3.5220182
• Molar Refractivity: 105.3385 cm^3
• Polarizability: 41.05629 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.42
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 3