N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 505607
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: n1(ncc(c1)CNC(=O)CN1Cc2c(OC(C1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-17-13-26(15-19-7-3-5-9-21(19)30-17)16-23(28)24-11-18-12-25-27(14-18)20-8-4-6-10-22(20)29-2/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)
• InChIKey: MRMJNDDPKYGCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4966625
• LogD (pH = 7.4): 2.496297
• Log P: 2.5493586
• Molar Refractivity: 115.7547 cm^3
• Polarizability: 45.087936 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.73
• LOG S: -4.29
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5