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

• ChemBase编号: 610765
• 分子式: C26H24N2O2S
• 平均质量: 428.54596
• 单一同位素质量: 428.15584902
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1sc2c(c1)cccc2
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C26H24N2O2S/c1-17(29)18-7-5-8-19(12-18)23-14-21-15-28(11-10-24(21)27(2)26(23)30)16-22-13-20-6-3-4-9-25(20)31-22/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: HTOSXUZAEMTEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-6-(1-benzothiophen-2-ylmethyl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-6-(1-benzothiophen-2-ylmethyl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-6-(1-benzothien-2-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.79271
• LogD (pH = 7.4): 3.344319
• Log P: 3.6042469
• 摩尔折射率: 127.2841 cm^3
• 极化性: 49.123726 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.71
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4