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

• ChemBase编号: 603101
• 分子式: C26H33N3O6S
• 平均质量: 515.62172
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-acetylthiophene-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-(5-acetylthiophene-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-[(5-acetyl-3-thienyl)carbonyl]-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 14.763028
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1002371
• LogD (pH = 7.4): 1.1002371
• Log P: 1.1002371
• 摩尔折射率: 136.9406 cm^3
• 极化性: 52.250504 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.23
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7