N,N-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propane-1-sulfonamide

• ChemBase编号: 737181
• 分子式: C14H26N4O3S
• 平均质量: 330.44624
• 单一同位素质量: 330.17256171
• SMILES: n1c(onc1C(C)C)C1N(CCCS(=O)(=O)N(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1CCCS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H26N4O3S/c1-11(2)13-15-14(21-16-13)12-7-5-8-18(12)9-6-10-22(19,20)17(3)4/h11-12H,5-10H2,1-4H3
• InChIKey: XPYDHMPBARLIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propane-1-sulfonamide
• IUPAC传统名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0430009
• LogD (pH = 7.4): 1.1733694
• Log P: 1.2691761
• 摩尔折射率: 86.5364 cm^3
• 极化性: 33.6291 Å^3
• 极化表面积: 79.54 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: 0.9
• LOG S: -1.37
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6