4-methyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione

• ChemBase编号: 466691
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(nc2c(s1)CCCC2)C1c2c(cc3N(C(=O)COc3c2)C)NC(=O)C1
• Canonical SMILES: O=C1Nc2cc3c(cc2C(C1)c1nc2c(s1)CCCC2)OCC(=O)N3C
• InChI: InChI=1S/C19H19N3O3S/c1-22-14-8-13-10(6-15(14)25-9-18(22)24)11(7-17(23)20-13)19-21-12-4-2-3-5-16(12)26-19/h6,8,11H,2-5,7,9H2,1H3,(H,20,23)
• InChIKey: QJSHFGOZBRCWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC传统名: 4-methyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 4-methyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-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: 13.934435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8212862
• LogD (pH = 7.4): 1.8218489
• Log P: 1.8218561
• 摩尔折射率: 98.3687 cm^3
• 极化性: 36.88955 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1