1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 419675
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1ccc(c2nc(no2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1onc(n1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H21N5O4S/c1-12-18-15(25-20-12)13-4-6-14(7-5-13)19-16(22)17-8-11-26(23,24)21-9-2-3-10-21/h4-7H,2-3,8-11H2,1H3,(H2,17,19,22)
• InChIKey: NVZZMGZBHQOYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.857078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0839607
• LogD (pH = 7.4): 1.0839597
• Log P: 1.0839611
• 摩尔折射率: 108.3926 cm^3
• 极化性: 37.377495 Å^3
• 极化表面积: 117.43 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: 2
• Log P: 1.64
• LOG S: -3.37
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5