4-[2-(2-methoxyphenoxy)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 334116
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: N1(C(=O)CN(C(=O)COc2c(OC)cccc2)CC(C1)OCc1ncccc1)Cc1nc(sc1)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)Cc1csc(n1)C
• InChI: InChI=1S/C25H28N4O5S/c1-18-27-20(17-35-18)11-28-12-21(33-15-19-7-5-6-10-26-19)13-29(14-24(28)30)25(31)16-34-23-9-4-3-8-22(23)32-2/h3-10,17,21H,11-16H2,1-2H3
• InChIKey: GFZSCBWMVWUTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenoxy)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(2-methoxyphenoxy)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2-methoxyphenoxy)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 16.472633
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.90291
• LogD (pH = 7.4): 0.91191477
• Log P: 0.91203064
• 摩尔折射率: 128.8025 cm^3
• 极化性: 50.36369 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.72
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8