3-(1-benzothiophen-3-yl)-1-methyl-6-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 317793
• 分子式: C23H21N3O2S3
• 平均质量: 467.62674
• 单一同位素质量: 467.07958993
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)CSc1nc(cs1)C)CC2)C)c1csc2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)c1csc2c1cccc2)CSc1scc(n1)C
• InChI: InChI=1S/C23H21N3O2S3/c1-14-11-30-23(24-14)31-13-21(27)26-8-7-19-15(10-26)9-17(22(28)25(19)2)18-12-29-20-6-4-3-5-16(18)20/h3-6,9,11-12H,7-8,10,13H2,1-2H3
• InChIKey: BJBHFLVPCVYNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-3-yl)-1-methyl-6-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-3-yl)-1-methyl-6-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-3-yl)-1-methyl-6-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.709435
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8824122
• LogD (pH = 7.4): 2.8824515
• Log P: 2.8824522
• 摩尔折射率: 128.4344 cm^3
• 极化性: 49.503784 Å^3
• 极化表面积: 53.51 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: 3.63
• LOG S: -6.28
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4