(4aR,8aR)-4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 482313
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2[C@H]3[C@H](OCC2)CCCC3)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H23N3O3/c1-24-17-8-4-3-7-16(17)22-13-14(12-20-22)19(23)21-10-11-25-18-9-5-2-6-15(18)21/h3-4,7-8,12-13,15,18H,2,5-6,9-11H2,1H3/t15-,18-/m1/s1
• InChIKey: CEAQWIDTDNDEGC-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3953488
• LogD (pH = 7.4): 2.3953538
• Log P: 2.395354
• Molar Refractivity: 94.9126 cm^3
• Polarizability: 36.735176 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -3.49
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3