10-methoxy-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 690316
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C20H25N3O3/c1-13-7-8-16-15(11-13)18(22-21-16)20(24)23-9-4-10-26-19-14(12-23)5-3-6-17(19)25-2/h3,5-6,13H,4,7-12H2,1-2H3,(H,21,22)
• InChIKey: PKQPNGBOYTYOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.406077
• LogD (pH = 7.4): 2.4061158
• Log P: 2.406178
• Molar Refractivity: 100.5371 cm^3
• Polarizability: 37.734554 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.74
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2