N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(pyridin-2-ylsulfanyl)acetyl]-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 434540
• 分子式: C26H34N4O5S
• 平均质量: 514.63696
• 单一同位素质量: 514.22499121
• SMILES: N1(C(=O)CN(C(=O)CSc2ncccc2)CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)C(=O)CSc1ccccn1
• InChI: InChI=1S/C26H34N4O5S/c1-4-28(5-2)25(32)18-35-22-15-29(14-20-9-11-21(34-3)12-10-20)24(31)17-30(16-22)26(33)19-36-23-8-6-7-13-27-23/h6-13,22H,4-5,14-19H2,1-3H3
• InChIKey: JDIUQORGCIDVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(pyridin-2-ylsulfanyl)acetyl]-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(pyridin-2-ylsulfanyl)acetyl]-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-({1-(4-methoxybenzyl)-2-oxo-4-[(2-pyridinylthio)acetyl]-1,4-diazepan-6-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 18.549782
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1409297
• LogD (pH = 7.4): 1.143741
• Log P: 1.143777
• 摩尔折射率: 139.5394 cm^3
• 极化性: 54.002438 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -1.52
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 8