N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 527232
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: c1(c2c(cs1)OCCO2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1scc2c1OCCO2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15N3O3S/c18-14(13-12-9(8-21-13)19-5-6-20-12)16-11-7-15-10-3-1-2-4-17(10)11/h7-8H,1-6H2,(H,16,18)
• InChIKey: DFABGJQBFXMCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.799915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8219587
• LogD (pH = 7.4): 1.4502249
• Log P: 1.4802779
• 摩尔折射率: 78.4806 cm^3
• 极化性: 29.30775 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.35
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2