4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 518537
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C16H18N4O2/c1-9(2)8-13-17-16(22-20-13)10(3)14-11-6-4-5-7-12(11)15(21)19-18-14/h4-7,9-10H,8H2,1-3H3,(H,19,21)
• InChIKey: VHTXWJPLJOXEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-phthalazin-1-one
• 别名: 4-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.04581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3223646
• LogD (pH = 7.4): 3.3222759
• Log P: 3.3223658
• 摩尔折射率: 83.7869 cm^3
• 极化性: 30.685066 Å^3
• 极化表面积: 80.38 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.13
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4