3-(3-acetylphenyl)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 453385
• 分子式: C24H22N4O2S
• 平均质量: 430.52208
• 单一同位素质量: 430.14634696
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H22N4O2S/c1-15(29)17-4-3-5-18(11-17)20-12-19-14-28(9-8-23(19)27(2)24(20)30)13-16-6-7-21-22(10-16)26-31-25-21/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: XNSAYKUFDBNAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.9946575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0188808
• LogD (pH = 7.4): 2.7167227
• Log P: 2.7394116
• 摩尔折射率: 124.6423 cm^3
• 极化性: 47.394012 Å^3
• 极化表面积: 66.4 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: 3.24
• LOG S: -3.34
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4