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

• ChemBase编号: 608980
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(c2cc3c(C(c4cc(no4)C(C)C)CC(=O)N3)cc2OCC1=O)C
• Canonical SMILES: O=C1Nc2cc3c(cc2C(C1)c1onc(c1)C(C)C)OCC(=O)N3C
• InChI: InChI=1S/C18H19N3O4/c1-9(2)12-7-15(25-20-12)11-5-17(22)19-13-6-14-16(4-10(11)13)24-8-18(23)21(14)3/h4,6-7,9,11H,5,8H2,1-3H3,(H,19,22)
• InChIKey: SEEXCICECRYDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-[3-(propan-2-yl)-1,2-oxazol-5-yl]-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC传统名: 9-(3-isopropyl-1,2-oxazol-5-yl)-4-methyl-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 9-(3-isopropylisoxazol-5-yl)-4-methyl-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: 13.938086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1643585
• LogD (pH = 7.4): 1.164361
• Log P: 1.1643612
• 摩尔折射率: 91.9019 cm^3
• 极化性: 34.06925 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.44
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2