N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase ID: 666505
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(NC(=O)N2Cc3c(OCC2)ccc(c3)CO)n(ncc1)CC1CC=CCC1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C21H26N4O3/c26-15-17-6-7-19-18(12-17)14-24(10-11-28-19)21(27)23-20-8-9-22-25(20)13-16-4-2-1-3-5-16/h1-2,6-9,12,16,26H,3-5,10-11,13-15H2,(H,23,27)
• InChIKey: HZGAJCGLUFKHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• Synonyms: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2221365
• LogD (pH = 7.4): 2.222201
• Log P: 2.2222025
• Molar Refractivity: 120.3321 cm^3
• Polarizability: 40.68222 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.74
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4