6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 632623
• Molecular Formular: C26H36N4O4
• Molecular Mass: 468.58844
• Monoisotopic Mass: 468.27365565
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C26H36N4O4/c1-18(2)13-29-14-21(34-17-19-8-7-9-20(12-19)33-4)15-30(16-24(29)31)26(32)25-22-10-5-6-11-23(22)27-28(25)3/h7-9,12,18,21H,5-6,10-11,13-17H2,1-4H3
• InChIKey: HICLSUSAMJQRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-4-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.431602
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7159605
• LogD (pH = 7.4): 2.7160332
• Log P: 2.7160342
• Molar Refractivity: 142.034 cm^3
• Polarizability: 49.93359 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.45
• LOG S: -4.49
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5