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

• ChemBase编号: 636413
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: n1(c(nnc1)CCNC(=O)CCN1OCCCC1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C13H23N5O2/c1-2-17-11-15-16-12(17)5-7-14-13(19)6-9-18-8-3-4-10-20-18/h11H,2-10H2,1H3,(H,14,19)
• InChIKey: JBFYUZVJIKAVHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.55667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.123967
• LogD (pH = 7.4): -1.1230358
• Log P: -1.1230239
• 摩尔折射率: 77.4395 cm^3
• 极化性: 29.176926 Å^3
• 极化表面积: 72.28 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: 1
• Log P: -0.81
• LOG S: -1.88
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7