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

• ChemBase编号: 432141
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1scc2c1OCCO2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H19N3O4S/c1-2-19(8-12-17-15(23-18-12)10-4-3-5-10)16(20)14-13-11(9-24-14)21-6-7-22-13/h9-10H,2-8H2,1H3
• InChIKey: YRRUGKYWYOTDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-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): 2.2773335
• LogD (pH = 7.4): 2.2773335
• Log P: 2.2773335
• 摩尔折射率: 88.706 cm^3
• 极化性: 33.076286 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5