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

• ChemBase ID: 478576
• Molecular Formular: C26H31N3O5
• Molecular Mass: 465.54144
• Monoisotopic Mass: 465.22637111
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(=O)N(CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)c2ccc3c(c2)cc[nH]3)cc(c1)OC
• InChI: InChI=1S/C26H31N3O5/c1-17(2)29-14-23(34-16-18-9-21(32-3)12-22(10-18)33-4)13-28(15-25(29)30)26(31)20-5-6-24-19(11-20)7-8-27-24/h5-12,17,23,27H,13-16H2,1-4H3
• InChIKey: VPGMOMQYVYNKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.909748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5121732
• LogD (pH = 7.4): 2.5121732
• Log P: 2.5121732
• Molar Refractivity: 129.1676 cm^3
• Polarizability: 50.733013 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.62
• LOG S: -4.43
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 4