3-(propan-2-yl)-5-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 691117
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H19N3O4S/c1-9(2)14-17-15(23-18-14)10-4-3-5-19(10)16(20)13-12-11(8-24-13)21-6-7-22-12/h8-10H,3-7H2,1-2H3
• InChIKey: KCDVQLLGSQSCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2-pyrrolidinyl]-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5275297
• LogD (pH = 7.4): 2.5275297
• Log P: 2.5275297
• 摩尔折射率: 88.4449 cm^3
• 极化性: 33.07582 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3