N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 456308
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(noc(c1)CCC)C(=O)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-3-6-12-11-13(16-21-12)15(20)17(2)9-10-18-8-5-4-7-14(18)19/h11H,3-10H2,1-2H3
• InChIKey: CINSZBUXAYLXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[2-(2-oxo-1-piperidinyl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1053967
• LogD (pH = 7.4): 1.1053969
• Log P: 1.1053969
• 摩尔折射率: 80.0611 cm^3
• 极化性: 29.871716 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.72
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6