3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 449731
• 分子式: C23H18ClN5O2S
• 平均质量: 463.93932
• 单一同位素质量: 463.08697352
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nsnc1)C2)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1Cl)c1cnsn1
• InChI: InChI=1S/C23H18ClN5O2S/c24-19-4-2-1-3-17(19)18-11-16-14-28(23(31)20-12-26-32-27-20)10-7-21(16)29(22(18)30)13-15-5-8-25-9-6-15/h1-6,8-9,11-12H,7,10,13-14H2
• InChIKey: YGSZMXLIAAZVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-1-(4-pyridinylmethyl)-6-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1644018
• LogD (pH = 7.4): 2.2722607
• Log P: 2.273878
• 摩尔折射率: 125.7509 cm^3
• 极化性: 46.24001 Å^3
• 极化表面积: 79.29 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: 2.84
• LOG S: -4.24
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4