3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 388724
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N2C(c3nc(no3)CCOC)CCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H24N4O4/c1-11-10-13(16(23)19-12(11)2)18(24)22-8-5-4-6-14(22)17-20-15(21-26-17)7-9-25-3/h10,14H,4-9H2,1-3H3,(H,19,23)
• InChIKey: KKSJGNOTSPIESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9648183
• LogD (pH = 7.4): 0.964721
• Log P: 0.96482015
• 摩尔折射率: 98.0565 cm^3
• 极化性: 36.07323 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.0
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 5