8-(4-chloro-1-methyl-1H-indazol-3-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 691011
• 分子式: C18H14ClN3O3
• 平均质量: 355.77506
• 单一同位素质量: 355.072369
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C1c2c(NC(=O)C1)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H14ClN3O3/c1-22-13-4-2-3-11(19)17(13)18(21-22)10-6-16(23)20-12-7-15-14(5-9(10)12)24-8-25-15/h2-5,7,10H,6,8H2,1H3,(H,20,23)
• InChIKey: LXQWGGMFRJPFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1-methyl-1H-indazol-3-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-(4-chloro-1-methylindazol-3-yl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-(4-chloro-1-methyl-1H-indazol-3-yl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.759522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7413373
• LogD (pH = 7.4): 2.7413409
• Log P: 2.741341
• 摩尔折射率: 104.2344 cm^3
• 极化性: 36.33916 Å^3
• 极化表面积: 65.38 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: 2.66
• LOG S: -4.06
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 1