3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]propanamide

• ChemBase ID: 470071
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCCn1nccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCCn2cccn2)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-2-3-9-20-18-25(17-19-8-4-5-10-21(19)28-20)16-11-22(27)23-12-6-14-26-15-7-13-24-26/h4-5,7-8,10,13,15,20H,2-3,6,9,11-12,14,16-18H2,1H3,(H,23,27)
• InChIKey: WQRJMGYHYDHKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.599036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05180183
• LogD (pH = 7.4): 1.6971663
• Log P: 2.8349514
• Molar Refractivity: 122.6004 cm^3
• Polarizability: 43.349792 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.13
• LOG S: -5.03
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8