2-{[4-(5-acetylthiophene-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase ID: 603101
• Molecular Formular: C26H33N3O6S
• Molecular Mass: 515.62172
• Monoisotopic Mass: 515.20900679
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)Cc2ccc(cc2)OC)cc(sc1)C(=O)C
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1csc(c1)C(=O)C)CC
• InChI: InChI=1S/C26H33N3O6S/c1-5-27(6-2)25(32)16-35-22-13-28(12-19-7-9-21(34-4)10-8-19)24(31)15-29(14-22)26(33)20-11-23(18(3)30)36-17-20/h7-11,17,22H,5-6,12-16H2,1-4H3
• InChIKey: ZRZAAWHOFKEKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(5-acetylthiophene-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC Traditional name: 2-{[4-(5-acetylthiophene-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• Synonyms: 2-{[4-[(5-acetyl-3-thienyl)carbonyl]-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763028
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1002371
• LogD (pH = 7.4): 1.1002371
• Log P: 1.1002371
• Molar Refractivity: 136.9406 cm^3
• Polarizability: 52.250504 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.11
• LOG S: -1.23
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 7