(4aR,8aR)-4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 685759
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2[C@H]3[C@H](OCC2)CCCC3)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H23N3O3/c1-24-14-6-4-5-13(11-14)15-12-16(21-20-15)19(23)22-9-10-25-18-8-3-2-7-17(18)22/h4-6,11-12,17-18H,2-3,7-10H2,1H3,(H,20,21)/t17-,18-/m1/s1
• InChIKey: RKCNPVFXSGXLTM-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.323527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5667162
• LogD (pH = 7.4): 2.5617743
• Log P: 2.5667963
• Molar Refractivity: 94.88 cm^3
• Polarizability: 37.408005 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.55
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3