5-(2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-1,2-oxazol-3-ol

• ChemBase编号: 485977
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: n1c(noc1CCc1cc(no1)O)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CCc1onc(c1)O
• InChI: InChI=1S/C13H19N5O3/c1-17-4-6-18(7-5-17)9-11-14-13(21-15-11)3-2-10-8-12(19)16-20-10/h8H,2-7,9H2,1H3,(H,16,19)
• InChIKey: BSYPGCIKAMYLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-1,2-oxazol-3-ol
• IUPAC传统名: 5-(2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-1,2-oxazol-3-ol
• 别名: 5-(2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 6.242088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.015456
• LogD (pH = 7.4): -0.3945657
• Log P: -0.34337386
• 摩尔折射率: 78.3091 cm^3
• 极化性: 28.620901 Å^3
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.4
• LOG S: 0.01
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 5