(4aR,8aR)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 603576
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H23N3O2/c23-19(22-11-12-24-18-8-2-1-7-17(18)22)16-6-3-5-15(13-16)14-21-10-4-9-20-21/h3-6,9-10,13,17-18H,1-2,7-8,11-12,14H2/t17-,18-/m1/s1
• InChIKey: GGRDGYVZIVANQZ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[3-(pyrazol-1-ylmethyl)benzoyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6194165
• LogD (pH = 7.4): 2.6195383
• Log P: 2.61954
• Molar Refractivity: 103.6037 cm^3
• Polarizability: 35.289143 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.0
• LOG S: -2.43
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3