N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 790758
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(NCc1noc(n1)Cc1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C17H22N4O3/c22-16(8-10-21-9-4-5-11-23-21)18-13-15-19-17(24-20-15)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,18,22)
• InChIKey: RCQYDINHCGFKHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4689318
• LogD (pH = 7.4): 1.4694474
• Log P: 1.4694552
• 摩尔折射率: 89.8862 cm^3
• 极化性: 34.249214 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7