5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 760709
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(nc(c2c[nH]c(=O)cc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(=O)[nH]c1)CCNC2
• InChI: InChI=1S/C16H15N5O2/c1-9-14(12-4-5-17-6-11(12)8-18-9)15-20-16(23-21-15)10-2-3-13(22)19-7-10/h2-3,7-8,17H,4-6H2,1H3,(H,19,22)
• InChIKey: RBYCMVIBQCEOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• 别名: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.10828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1230626
• LogD (pH = 7.4): -0.56277484
• Log P: 0.9832106
• 摩尔折射率: 96.9189 cm^3
• 极化性: 32.11751 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.25
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2