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

• ChemBase ID: 730901
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: N1(C(=O)CN(C(=O)CCc2nc3c([nH]2)cccc3)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H34N4O4/c1-19(2)14-30-15-22(35-18-20-7-6-8-21(13-20)34-3)16-31(17-27(30)33)26(32)12-11-25-28-23-9-4-5-10-24(23)29-25/h4-10,13,19,22H,11-12,14-18H2,1-3H3,(H,28,29)
• InChIKey: ONFZCLITXNZQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3849108
• LogD (pH = 7.4): 2.614604
• Log P: 2.6186054
• Molar Refractivity: 133.183 cm^3
• Polarizability: 53.069794 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.6
• LOG S: -4.78
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 7