4-(1-{6-[(3-methoxyphenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 470041
• Molecular Formular: C28H34N4O5
• Molecular Mass: 506.59336
• Monoisotopic Mass: 506.25292021
• SMILES: N1(C(=O)C(c2n[nH]c(=O)c3c2cccc3)C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C28H34N4O5/c1-18(2)13-31-14-22(37-17-20-8-7-9-21(12-20)36-4)15-32(16-25(31)33)28(35)19(3)26-23-10-5-6-11-24(23)27(34)30-29-26/h5-12,18-19,22H,13-17H2,1-4H3,(H,30,34)
• InChIKey: LWIWMBYRBCWRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{6-[(3-methoxyphenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(1-{6-[(3-methoxyphenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-1-oxopropan-2-yl)-2H-phthalazin-1-one
• Synonyms: 4-(2-{4-isobutyl-6-[(3-methoxybenzyl)oxy]-3-oxo-1,4-diazepan-1-yl}-1-methyl-2-oxoethyl)-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6814218
• LogD (pH = 7.4): 2.6813352
• Log P: 2.6814227
• Molar Refractivity: 139.7954 cm^3
• Polarizability: 53.43941 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.77
• LOG S: -4.11
• Polar Surface Area: 104.83 Å^2
• Rotatable Bonds: 6