6-ethyl-1,5-dimethyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 688083
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)c1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C18H26N4O2/c1-5-15-12(2)10-14(18(23)22(15)4)17-19-16(20-24-17)11-13-6-8-21(3)9-7-13/h10,13H,5-9,11H2,1-4H3
• InChIKey: BXQRVUBNMOFDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71815705
• LogD (pH = 7.4): 0.9906637
• Log P: 2.4521012
• 摩尔折射率: 97.0383 cm^3
• 极化性: 35.697567 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4