1-{3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 633873
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(CC(=O)N2CCCOCC2)COCC1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CCOCCC1)CCCc1cn[nH]c1
• InChI: InChI=1S/C18H28N4O4/c23-17(4-1-3-15-12-19-20-13-15)22-7-10-26-14-16(22)11-18(24)21-5-2-8-25-9-6-21/h12-13,16H,1-11,14H2,(H,19,20)
• InChIKey: UQJKKRZKPJBRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4-({4-[4-(1H-pyrazol-4-yl)butanoyl]-3-morpholinyl}acetyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5172876
• LogD (pH = 7.4): -0.51714545
• Log P: -0.5171436
• 摩尔折射率: 96.9548 cm^3
• 极化性: 37.173027 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.33
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6