N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 736767
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(onc1CCN(C(=O)Cn1c(=O)c(ccc1)OC)C)C1CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C16H20N4O4/c1-19(9-7-13-17-15(24-18-13)11-5-6-11)14(21)10-20-8-3-4-12(23-2)16(20)22/h3-4,8,11H,5-7,9-10H2,1-2H3
• InChIKey: VOTDWOIVHCXWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.32102
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6276053
• LogD (pH = 7.4): 0.6276053
• Log P: 0.6276053
• 摩尔折射率: 88.6395 cm^3
• 极化性: 32.4192 Å^3
• 极化表面积: 88.77 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: 0
• Log P: -1.0
• LOG S: -2.08
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7