2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 368504
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H16N4O2/c21-16-13-8-4-3-7-12(13)9-17-20(16)10-14-18-15(22-19-14)11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6,10H2
• InChIKey: QOMBMNPCXBGZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]phthalazin-1-one
• 别名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.127901
• LogD (pH = 7.4): 3.127901
• Log P: 3.127901
• 摩尔折射率: 82.8555 cm^3
• 极化性: 29.968159 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.9
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3