9-(3-methyl-1-benzothiophen-2-yl)-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione

• ChemBase编号: 716494
• 分子式: C20H16N2O3S
• 平均质量: 364.41764
• 单一同位素质量: 364.08816338
• SMILES: c1(sc2c(c1C)cccc2)C1c2c(NC(=O)C1)cc1NC(=O)COc1c2
• Canonical SMILES: O=C1COc2c(N1)cc1c(c2)C(CC(=O)N1)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C20H16N2O3S/c1-10-11-4-2-3-5-17(11)26-20(10)13-7-18(23)21-14-8-15-16(6-12(13)14)25-9-19(24)22-15/h2-6,8,13H,7,9H2,1H3,(H,21,23)(H,22,24)
• InChIKey: ZDEXYOLEZSJHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methyl-1-benzothiophen-2-yl)-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC传统名: 9-(3-methyl-1-benzothiophen-2-yl)-2H,4H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 9-(3-methyl-1-benzothien-2-yl)-8,9-dihydro-2H-[1,4]oxazino[2,3-g]quinoline-3,7(4H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.480016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2406952
• LogD (pH = 7.4): 3.2406614
• Log P: 3.2406957
• 摩尔折射率: 101.839 cm^3
• 极化性: 38.65711 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.51
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 1