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

• ChemBase编号: 619441
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CCN2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCN1CCCCO1
• InChI: InChI=1S/C15H26N6O2/c22-15(3-5-21-4-1-2-12-23-21)19-9-6-18(7-10-19)8-11-20-14-16-13-17-20/h13-14H,1-12H2
• InChIKey: OWCXWYHOZMSSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 2-(3-oxo-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1212516
• LogD (pH = 7.4): -1.101365
• Log P: -1.0453817
• 摩尔折射率: 99.0975 cm^3
• 极化性: 33.648186 Å^3
• 极化表面积: 66.73 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: 0.74
• LOG S: -2.19
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6