2-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 634376
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(noc(c1)C)NC(=O)CN1CC(CN(C2CCOCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)CC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C16H26N4O4/c1-12-8-15(18-24-12)17-16(22)11-19-4-5-20(10-14(21)9-19)13-2-6-23-7-3-13/h8,13-14,21H,2-7,9-11H2,1H3,(H,17,18,22)
• InChIKey: JXKVCJVHBMUCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[6-hydroxy-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-1-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.060625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7444851
• LogD (pH = 7.4): -2.1344051
• Log P: -0.56101036
• 摩尔折射率: 91.7433 cm^3
• 极化性: 34.352604 Å^3
• 极化表面积: 91.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.6
• 极化表面积: 91.07 Å^2
• 可自由旋转的化学键: 4