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

• ChemBase编号: 448585
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: n1(c2c(cc(c1=O)Cc1c(OC)cccc1)CN(Cc1cc3c(nsn3)cc1)CC2)C
• Canonical SMILES: COc1ccccc1Cc1cc2CN(CCc2n(c1=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H24N4O2S/c1-27-22-9-10-28(14-16-7-8-20-21(11-16)26-31-25-20)15-19(22)13-18(24(27)29)12-17-5-3-4-6-23(17)30-2/h3-8,11,13H,9-10,12,14-15H2,1-2H3
• InChIKey: UAZMNALWXGBTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-methoxybenzyl)-1-methyl-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): 1.9021049
• LogD (pH = 7.4): 3.206996
• Log P: 3.3299282
• 摩尔折射率: 125.3037 cm^3
• 极化性: 47.953384 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.65
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4