1-benzyl-4-(3-chloro-4-fluorobenzoyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 313529
• 分子式: C25H23ClFN3O3
• 平均质量: 467.9198232
• 单一同位素质量: 467.14119751
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(=O)N(CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C25H23ClFN3O3/c26-22-12-19(9-10-23(22)27)25(32)30-15-21(33-17-20-8-4-5-11-28-20)14-29(24(31)16-30)13-18-6-2-1-3-7-18/h1-12,21H,13-17H2
• InChIKey: YCORUAMIYQTVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(3-chloro-4-fluorobenzoyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-(3-chloro-4-fluorobenzoyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-benzyl-4-(3-chloro-4-fluorobenzoyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388613
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2822511
• LogD (pH = 7.4): 3.2902865
• Log P: 3.29039
• 摩尔折射率: 122.942 cm^3
• 极化性: 47.103462 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6