4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 438841
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C23H28N6O3/c1-17(2)11-27-12-19(32-16-18-6-5-9-24-10-18)13-28(14-22(27)30)23(31)15-29-25-20-7-3-4-8-21(20)26-29/h3-10,17,19H,11-16H2,1-2H3
• InChIKey: FAGJZGOIYZTAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(1,2,3-benzotriazol-2-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2H-1,2,3-benzotriazol-2-ylacetyl)-1-isobutyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.443867
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2555914
• LogD (pH = 7.4): 1.314914
• Log P: 1.3157393
• 摩尔折射率: 129.9412 cm^3
• 极化性: 46.939617 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.19
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6