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

• ChemBase编号: 601641
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc(on1)CCNC(=O)CCN1OCCCC1)c1ncccc1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H21N5O3/c22-14(7-11-21-10-3-4-12-23-21)18-9-6-15-19-16(20-24-15)13-5-1-2-8-17-13/h1-2,5,8H,3-4,6-7,9-12H2,(H,18,22)
• InChIKey: HQMZYVXSQGOAKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.210945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8500221
• LogD (pH = 7.4): 0.85079396
• Log P: 0.8508038
• 摩尔折射率: 98.1215 cm^3
• 极化性: 34.136368 Å^3
• 极化表面积: 93.38 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: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.18
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7