2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 605227
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(nc(on1)C)N1CC(CN(CC(=O)NCc2ncccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C16H22N6O3/c1-12-19-16(20-25-12)22-7-6-21(9-14(23)10-22)11-15(24)18-8-13-4-2-3-5-17-13/h2-5,14,23H,6-11H2,1H3,(H,18,24)
• InChIKey: WBAPAMLRYNHGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[6-hydroxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -0.35
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: -1.62

JChem

• 摩尔折射率: 92.239 cm^3
• 极化性: 34.4693 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.957835
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3670342
• LogD (pH = 7.4): -0.75606275
• Log P: -0.73905987