10-methoxy-5-(trimethyl-1H-pyrazole-4-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 674963
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(nn(c1C)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-16(13(2)20(3)19-12)18(22)21-9-6-10-24-17-14(11-21)7-5-8-15(17)23-4/h5,7-8H,6,9-11H2,1-4H3
• InChIKey: RIFMHVCJOVVUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3271093
• LogD (pH = 7.4): 1.327589
• Log P: 1.3275951
• Molar Refractivity: 104.0098 cm^3
• Polarizability: 34.701706 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -2.88
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2