2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}pyridine-4-carboxamide

• ChemBase编号: 566660
• 分子式: C12H10N2O3S
• 平均质量: 262.2844
• 单一同位素质量: 262.04121319
• SMILES: c1(c2c(cs1)OCCO2)c1cc(C(=O)N)ccn1
• Canonical SMILES: NC(=O)c1ccnc(c1)c1scc2c1OCCO2
• InChI: InChI=1S/C12H10N2O3S/c13-12(15)7-1-2-14-8(5-7)11-10-9(6-18-11)16-3-4-17-10/h1-2,5-6H,3-4H2,(H2,13,15)
• InChIKey: GNULMPVNESSJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}pyridine-4-carboxamide
• 别名: 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.833945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92955613
• LogD (pH = 7.4): 0.9295699
• Log P: 0.92956996
• 摩尔折射率: 65.591 cm^3
• 极化性: 26.20346 Å^3
• 极化表面积: 74.44 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: 0.72
• LOG S: -1.73
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 2