1-ethyl-9-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase编号: 650513
• 分子式: C20H18N2O4S
• 平均质量: 382.43292
• 单一同位素质量: 382.09872807
• SMILES: N1(c2c(cc3c(C(c4scc(c4)C#CCO)CC(=O)N3)c2)OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1c(c2)NC(=O)CC1c1scc(c1)C#CCO
• InChI: InChI=1S/C20H18N2O4S/c1-2-22-16-7-13-14(18-6-12(11-27-18)4-3-5-23)8-19(24)21-15(13)9-17(16)26-10-20(22)25/h6-7,9,11,14,23H,2,5,8,10H2,1H3,(H,21,24)
• InChIKey: NJJLGNNMLLQPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-9-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 1-ethyl-9-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 1-ethyl-9-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-8,9-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-2,7(3H,6H)-dione

理论计算性质

JChem

• 极化性: 38.16456 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.403788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5590596
• LogD (pH = 7.4): 1.5590593
• Log P: 1.5590596
• 摩尔折射率: 100.8758 cm^3

Provided by Chembridge

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.78