N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 567431
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(c2c(cs1)OCCO2)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)C
• Canonical SMILES: CC(Oc1ccc2c(c1)n(C)nc2NC(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C18H19N3O4S/c1-10(2)25-11-4-5-12-13(8-11)21(3)20-17(12)19-18(22)16-15-14(9-26-16)23-6-7-24-15/h4-5,8-10H,6-7H2,1-3H3,(H,19,20,22)
• InChIKey: NHANPPUYVPUHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-(6-isopropoxy-1-methylindazol-3-yl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.026013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1480374
• LogD (pH = 7.4): 3.1470766
• Log P: 3.1480517
• 摩尔折射率: 110.614 cm^3
• 极化性: 38.208027 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.54
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4