3-{methyl[2-(1,2,4-oxadiazol-3-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 817944
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)N(CCc1ncon1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCc1nocn1)C)NC1CNCC1
• InChI: InChI=1S/C16H21N5O4S/c1-21(8-6-15-18-11-25-20-15)26(23,24)14-4-2-3-12(9-14)16(22)19-13-5-7-17-10-13/h2-4,9,11,13,17H,5-8,10H2,1H3,(H,19,22)
• InChIKey: FHQUALHNISVZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(1,2,4-oxadiazol-3-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{methyl[2-(1,2,4-oxadiazol-3-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({methyl[2-(1,2,4-oxadiazol-3-yl)ethyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.095922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4981053
• LogD (pH = 7.4): -2.9956868
• Log P: -0.14125943
• 摩尔折射率: 96.7142 cm^3
• 极化性: 36.94153 Å^3
• 极化表面积: 117.43 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: 7
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.32
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6