1-cyclohexyl-4-[3-(pyridin-4-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 328610
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)CCc1ccncc1
• InChI: InChI=1S/C25H32N4O3/c30-24(7-6-20-8-12-26-13-9-20)28-16-23(32-19-21-10-14-27-15-11-21)17-29(25(31)18-28)22-4-2-1-3-5-22/h8-15,22-23H,1-7,16-19H2
• InChIKey: RFQAWWRPADHZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(pyridin-4-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[3-(pyridin-4-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(4-pyridinylmethoxy)-4-[3-(4-pyridinyl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.414835
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5230373
• LogD (pH = 7.4): 1.7407585
• Log P: 1.7440305
• 摩尔折射率: 121.3401 cm^3
• 极化性: 47.39793 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 2.98
• LOG S: -2.85
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7