3-(1,2-oxazinan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase编号: 399054
• 分子式: C11H19N5O2S
• 平均质量: 285.36586
• 单一同位素质量: 285.12594587
• SMILES: n1c([nH]nc1)SCCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H19N5O2S/c17-10(3-6-16-5-1-2-7-18-16)12-4-8-19-11-13-9-14-15-11/h9H,1-8H2,(H,12,17)(H,13,14,15)
• InChIKey: PHZLZGVIBBRSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.4075227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19307503
• LogD (pH = 7.4): -0.4740586
• Log P: -0.1870716
• 摩尔折射率: 75.3701 cm^3
• 极化性: 28.658169 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.18
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7