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

• ChemBase编号: 740582
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H15N3O3S/c1-10-2-3-13-18-11(8-19(13)7-10)6-17-16(20)15-14-12(9-23-15)21-4-5-22-14/h2-3,7-9H,4-6H2,1H3,(H,17,20)
• InChIKey: AZZCBGLBLFNCFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.309331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84125614
• LogD (pH = 7.4): 1.5519928
• Log P: 1.579246
• 摩尔折射率: 86.8904 cm^3
• 极化性: 32.348976 Å^3

Provided by Chembridge

• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.03