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

• ChemBase ID: 346477
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1n(cc(c1)CNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2cnn(c2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-3-4-8-19-16-25(15-18-7-5-6-9-20(18)27-19)11-10-21(26)22-12-17-13-23-24(2)14-17/h5-7,9,13-14,19H,3-4,8,10-12,15-16H2,1-2H3,(H,22,26)
• InChIKey: WXHUJPPGDQVYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16306019
• LogD (pH = 7.4): 1.5911806
• Log P: 2.697744
• Molar Refractivity: 118.2586 cm^3
• Polarizability: 41.423347 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: 3.41
• LOG S: -4.78
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6