4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylbenzamide

• ChemBase编号: 650538
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)CC(N(C(=O)c2ccc(c3nc(on3)C3CC3)cc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H21N3O4S/c1-2-21(15-9-10-26(23,24)11-15)18(22)14-7-3-12(4-8-14)16-19-17(25-20-16)13-5-6-13/h3-4,7-8,13,15H,2,5-6,9-11H2,1H3
• InChIKey: FWGNOPICYFURLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbenzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbenzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5168263
• LogD (pH = 7.4): 1.5168264
• Log P: 1.5168264
• 摩尔折射率: 108.0965 cm^3
• 极化性: 37.81626 Å^3
• 极化表面积: 93.37 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: 0.71
• LOG S: -2.54
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5