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

• ChemBase编号: 759299
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)C(CSC)C)C1CCCCC1
• Canonical SMILES: CSCC(N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C21H33N3O2S/c1-17(16-27-2)23-12-20(26-15-18-8-6-7-11-22-18)13-24(21(25)14-23)19-9-4-3-5-10-19/h6-8,11,17,19-20H,3-5,9-10,12-16H2,1-2H3
• InChIKey: CNXCCXIZQZVQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[1-(methylsulfanyl)propan-2-yl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[1-(methylsulfanyl)propan-2-yl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[1-methyl-2-(methylthio)ethyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97716075
• LogD (pH = 7.4): 2.5076675
• Log P: 2.7463162
• 摩尔折射率: 110.9254 cm^3
• 极化性: 43.92049 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6