1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 337323
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: N1(C(=O)CN(C(=O)CCc2sccc2)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C26H29N3O4S/c1-32-22-8-6-20(7-9-22)15-28-16-23(33-19-21-4-2-12-27-14-21)17-29(18-26(28)31)25(30)11-10-24-5-3-13-34-24/h2-9,12-14,23H,10-11,15-19H2,1H3
• InChIKey: LAALGESIBVIZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-[3-(2-thienyl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.401352
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.581968
• LogD (pH = 7.4): 2.6412902
• Log P: 2.6421156
• Molar Refractivity: 130.6025 cm^3
• Polarizability: 50.590004 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -2.96
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8