2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 336076
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(CC(=O)N(CCc2cn(nc2)C)C)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CC(=O)N(CCc2cnn(c2)C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-4-5-9-20-16-26(15-19-8-6-7-10-21(19)28-20)17-22(27)24(2)12-11-18-13-23-25(3)14-18/h6-8,10,13-14,20H,4-5,9,11-12,15-17H2,1-3H3
• InChIKey: GERRMMIIEJAIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.43833
• LogD (pH = 7.4): 2.8198748
• Log P: 2.9730682
• Molar Refractivity: 123.2109 cm^3
• Polarizability: 43.267197 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -3.5
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6