10-methoxy-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 682968
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H23N3O3/c1-27-20-9-3-8-19-16-24(11-5-13-28-21(19)20)22(26)18-7-2-6-17(14-18)15-25-12-4-10-23-25/h2-4,6-10,12,14H,5,11,13,15-16H2,1H3
• InChIKey: WKYFGTOLFPQILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[3-(pyrazol-1-ylmethyl)benzoyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7210135
• LogD (pH = 7.4): 2.7211351
• Log P: 2.7211368
• Molar Refractivity: 118.8812 cm^3
• Polarizability: 40.744663 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.44
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4