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

• ChemBase ID: 416871
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1n(c(cc1CNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)C)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2nn(c(c2)C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-4-5-9-20-16-26(15-18-8-6-7-10-21(18)28-20)12-11-22(27)23-14-19-13-17(2)25(3)24-19/h6-8,10,13,20H,4-5,9,11-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: KAPPKEZCSSMIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13119465
• LogD (pH = 7.4): 1.8879008
• Log P: 2.978777
• Molar Refractivity: 122.8861 cm^3
• Polarizability: 43.18711 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -5.4
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6