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

• ChemBase ID: 685017
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C20H29N3O/c1-4-6-10-19-15-22(12-17-9-7-8-11-20(17)24-19)13-18-14-23(5-2)21-16(18)3/h7-9,11,14,19H,4-6,10,12-13,15H2,1-3H3
• InChIKey: YTLRVEPVVVRBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8686066
• LogD (pH = 7.4): 3.575277
• Log P: 4.0541925
• Molar Refractivity: 110.0958 cm^3
• Polarizability: 38.307533 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -3.67
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3