N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 323431
• 分子式: C16H19NO5S
• 平均质量: 337.39076
• 单一同位素质量: 337.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1scc2c1OCCO2)Cc1ccco1)CO
• InChI: InChI=1S/C16H19NO5S/c1-2-11(9-18)17(8-12-4-3-5-20-12)16(19)15-14-13(10-23-15)21-6-7-22-14/h3-5,10-11,18H,2,6-9H2,1H3
• InChIKey: PJWQYUCZSCDVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0935955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7309673
• LogD (pH = 7.4): 1.7309673
• Log P: 1.7309673
• 摩尔折射率: 85.0157 cm^3
• 极化性: 32.533672 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.57
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 6