2-({4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

• ChemBase编号: 559942
• 分子式: C27H34N6O4
• 平均质量: 506.59666
• 单一同位素质量: 506.2641536
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)Cn1nc2c(n1)cccc2)CC
• InChI: InChI=1S/C27H34N6O4/c1-3-30(4-2)27(36)20-37-22-16-31(15-14-21-10-6-5-7-11-21)25(34)18-32(17-22)26(35)19-33-28-23-12-8-9-13-24(23)29-33/h5-13,22H,3-4,14-20H2,1-2H3
• InChIKey: ZVDIDTXVLIKRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• IUPAC传统名: 2-({4-[2-(1,2,3-benzotriazol-2-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• 别名: 2-{[4-(2H-1,2,3-benzotriazol-2-ylacetyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 19.288326
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4097781
• LogD (pH = 7.4): 1.4097785
• Log P: 1.4097785
• 摩尔折射率: 150.3063 cm^3
• 极化性: 54.578247 Å^3
• 极化表面积: 100.87 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: 7
• 质子供体: 0
• Log P: 4.82
• LOG S: -2.4
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 8