5-{2-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 681968
• 分子式: C21H27N3O5S
• 平均质量: 433.52118
• 单一同位素质量: 433.16714198
• SMILES: N1C(=O)SC(C1=O)CC(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)CC1SC(=O)NC1=O)C
• InChI: InChI=1S/C21H27N3O5S/c1-14(2)9-23-10-16(29-13-15-6-4-3-5-7-15)11-24(12-19(23)26)18(25)8-17-20(27)22-21(28)30-17/h3-7,14,16-17H,8-13H2,1-2H3,(H,22,27,28)
• InChIKey: NELUIUBEPXOQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-{2-[6-(benzyloxy)-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 5-{2-[6-(benzyloxy)-4-isobutyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 6.3117075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1564878
• LogD (pH = 7.4): 0.15248182
• Log P: 1.2180333
• 摩尔折射率: 112.4862 cm^3
• 极化性: 44.055466 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -2.9
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6