4-cyclopentyl-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 493482
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCC1)c1ccc(nn1)OC
• InChI: InChI=1S/C20H25N3O3/c1-24-18-12-14(17-7-8-19(25-2)22-21-17)11-15-13-23(9-10-26-20(15)18)16-5-3-4-6-16/h7-8,11-12,16H,3-6,9-10,13H2,1-2H3
• InChIKey: YSWCZWYKNGRFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclopentyl-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-cyclopentyl-9-methoxy-7-(6-methoxy-3-pyridazinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.39571732
• LogD (pH = 7.4): 2.1696928
• Log P: 3.0548966
• Molar Refractivity: 101.2186 cm^3
• Polarizability: 40.009354 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.42
• LOG S: -3.2
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 2