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

• ChemBase ID: 435035
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-26-19-9-3-7-17-15-23(11-5-13-27-20(17)19)21(25)16-6-2-8-18(14-16)24-12-4-10-22-24/h2-4,6-10,12,14H,5,11,13,15H2,1H3
• InChIKey: VCEDWLMLCWQSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6545649
• LogD (pH = 7.4): 2.6546214
• Log P: 2.654622
• Molar Refractivity: 103.7269 cm^3
• Polarizability: 39.659176 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: 2.1
• LOG S: -3.64
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3