1-cyclohexyl-4-(pyrazine-2-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 389510
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(c1nccnc1)N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H27N5O3/c28-21-15-26(22(29)20-12-23-10-11-25-20)13-19(30-16-17-6-4-5-9-24-17)14-27(21)18-7-2-1-3-8-18/h4-6,9-12,18-19H,1-3,7-8,13-16H2
• InChIKey: QLLCENVDYQBDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(pyrazine-2-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(pyrazine-2-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(2-pyrazinylcarbonyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.399979
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.56080717
• LogD (pH = 7.4): 0.56884277
• Log P: 0.56894624
• 摩尔折射率: 109.6366 cm^3
• 极化性: 42.6426 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.38
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5