6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 502384
• Molecular Formular: C22H31N5O4
• Molecular Mass: 429.51264
• Monoisotopic Mass: 429.2376045
• SMILES: N1(C(=O)CN(C(=O)CCn2ncnc2)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)CCn1cncn1
• InChI: InChI=1S/C22H31N5O4/c1-17(2)10-25-11-20(31-14-18-5-4-6-19(9-18)30-3)12-26(13-22(25)29)21(28)7-8-27-16-23-15-24-27/h4-6,9,15-17,20H,7-8,10-14H2,1-3H3
• InChIKey: FVTMVMHDNFWOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[3-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.446133
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8405133
• LogD (pH = 7.4): 0.8407532
• Log P: 0.84075624
• Molar Refractivity: 127.8 cm^3
• Polarizability: 44.724045 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.58
• LOG S: -1.72
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 7