1-[(4-methoxyphenyl)methyl]-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 332494
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: N1(C(=O)CN(C(=O)CSc2ncccc2)CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CSc1ccccn1
• InChI: InChI=1S/C26H28N4O4S/c1-33-22-7-5-20(6-8-22)14-29-15-23(34-18-21-9-12-27-13-10-21)16-30(17-25(29)31)26(32)19-35-24-4-2-3-11-28-24/h2-13,23H,14-19H2,1H3
• InChIKey: ZKWSKBAKLDAMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-6-(4-pyridinylmethoxy)-4-[(2-pyridinylthio)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.547035
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7112942
• LogD (pH = 7.4): 1.817002
• Log P: 1.818569
• 摩尔折射率: 134.7977 cm^3
• 极化性: 52.255318 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.45
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8