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

• ChemBase编号: 373412
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(n[nH]c1CCNC(=O)CCN1OCCCC1)c1cnccc1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H22N6O2/c23-15(6-10-22-9-1-2-11-24-22)18-8-5-14-19-16(21-20-14)13-4-3-7-17-12-13/h3-4,7,12H,1-2,5-6,8-11H2,(H,18,23)(H,19,20,21)
• InChIKey: QJAVZOYMNSVABB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9853587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29865235
• LogD (pH = 7.4): 0.21038088
• Log P: 0.30762354
• 摩尔折射率: 100.7389 cm^3
• 极化性: 34.92047 Å^3
• 极化表面积: 96.03 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.21
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7