3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 395396
• 分子式: C14H19ClN6O2
• 平均质量: 338.79266
• 单一同位素质量: 338.12580156
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(CCn2ncnc2)CC1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H19ClN6O2/c15-13-9-12(23-18-13)1-2-14(22)20-6-3-19(4-7-20)5-8-21-11-16-10-17-21/h9-11H,1-8H2
• InChIKey: PSNMJNOGLOXJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0362334
• LogD (pH = 7.4): -0.016961526
• Log P: 0.03901407
• 摩尔折射率: 99.1384 cm^3
• 极化性: 32.420185 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.58
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6