N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 591529
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1scc2c1OCCO2)CC
• InChI: InChI=1S/C15H19N3O4S/c1-3-5-12-16-11(17-22-12)8-18(4-2)15(19)14-13-10(9-23-14)20-6-7-21-13/h9H,3-8H2,1-2H3
• InChIKey: PAFMZXVLJSNSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2111063
• LogD (pH = 7.4): 2.2111063
• Log P: 2.2111063
• 摩尔折射率: 85.9337 cm^3
• 极化性: 31.960611 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.47
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6