3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 749943
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(nc(on1)CC1CS(=O)(=O)CC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CC1CCS(=O)(=O)C1)CCNC2
• InChI: InChI=1S/C16H20N4O3S/c1-10-15(13-2-4-17-7-12(13)8-18-10)16-19-14(23-20-16)6-11-3-5-24(21,22)9-11/h8,11,17H,2-7,9H2,1H3
• InChIKey: PNAKYACRRLCSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 5-{5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0731418
• LogD (pH = 7.4): -1.5128189
• Log P: 0.033188663
• 摩尔折射率: 101.5204 cm^3
• 极化性: 35.517914 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.58
• LOG S: 0.46
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3