6-[(3,5-dimethoxyphenyl)methoxy]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 739517
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: N1(C(=O)CN(Cc2cn(nc2)C)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(Cc3cnn(c3)C)CC(=O)N(C2)C(C)C)cc(c1)OC
• InChI: InChI=1S/C22H32N4O4/c1-16(2)26-13-21(30-15-17-6-19(28-4)8-20(7-17)29-5)12-25(14-22(26)27)11-18-9-23-24(3)10-18/h6-10,16,21H,11-15H2,1-5H3
• InChIKey: VKHVFFSTXUTLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5343182
• LogD (pH = 7.4): 1.4433035
• Log P: 1.4846756
• Molar Refractivity: 126.6554 cm^3
• Polarizability: 44.646645 Å^3
• Polar Surface Area: 69.06 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: 3.35
• LOG S: -1.99
• Polar Surface Area: 69.06 Å^2