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

• ChemBase编号: 417976
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)CN(C(=O)CCCc2sccc2)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)CCCc1cccs1
• InChI: InChI=1S/C25H33N3O3S/c29-24(12-4-10-23-11-6-14-32-23)27-16-22(31-19-20-7-5-13-26-15-20)17-28(25(30)18-27)21-8-2-1-3-9-21/h5-7,11,13-15,21-22H,1-4,8-10,12,16-19H2
• InChIKey: WNXPORXYGPFTON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414843
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2590053
• LogD (pH = 7.4): 3.3183277
• Log P: 3.319153
• 摩尔折射率: 125.1419 cm^3
• 极化性: 48.797638 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.07
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8