N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 363697
• 分子式: C19H17N3O4S
• 平均质量: 383.42098
• 单一同位素质量: 383.09397704
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H17N3O4S/c1-12-4-5-14(10-21-12)26-19-13(3-2-6-20-19)9-22-18(23)17-16-15(11-27-17)24-7-8-25-16/h2-6,10-11H,7-9H2,1H3,(H,22,23)
• InChIKey: COAJYHDDSLLZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.327783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8518343
• LogD (pH = 7.4): 1.9867687
• Log P: 1.9888192
• 摩尔折射率: 99.325 cm^3
• 极化性: 37.925766 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5