4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 761403
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)C2CCS(=O)(=O)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H21N3O4S/c22-18(14-8-11-26(23,24)12-9-14)21-10-4-7-15(21)17-19-16(20-25-17)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2
• InChIKey: WBFKUTYRLOHZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 5-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2-pyrrolidinyl}-3-phenyl-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): 1.4193016
• LogD (pH = 7.4): 1.4193021
• Log P: 1.4193021
• 摩尔折射率: 107.6176 cm^3
• 极化性: 38.101315 Å^3
• 极化表面积: 93.37 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: 1.02
• LOG S: -2.81
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3