1-(3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 836399
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(onc1CCOC)C1CN(C(=O)CCn2c(=O)cccc2C)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H26N4O4/c1-14-5-3-7-18(25)23(14)11-8-17(24)22-10-4-6-15(13-22)19-20-16(21-27-19)9-12-26-2/h3,5,7,15H,4,6,8-13H2,1-2H3
• InChIKey: GFDVBFSPQAFFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-(3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-3-oxopropyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8582389
• LogD (pH = 7.4): 0.858239
• Log P: 0.858239
• 摩尔折射率: 103.6369 cm^3
• 极化性: 37.904114 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: 0.32
• LOG S: -3.51
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7