1-cyclohexyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 437778
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)CN(C(=O)Cc2c(ccc(c2)OC)OC)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)OC
• InChI: InChI=1S/C27H35N3O5/c1-33-23-10-11-25(34-2)21(13-23)14-26(31)29-16-24(35-19-20-7-6-12-28-15-20)17-30(27(32)18-29)22-8-4-3-5-9-22/h6-7,10-13,15,22,24H,3-5,8-9,14,16-19H2,1-2H3
• InChIKey: UKEBADOFTJDLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(2,5-dimethoxyphenyl)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.41441
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1416442
• LogD (pH = 7.4): 2.2009664
• Log P: 2.2017918
• 摩尔折射率: 131.8224 cm^3
• 极化性: 51.499973 Å^3
• 极化表面积: 81.2 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: 6
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.09
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 6