N-(2-methanesulfonamidoethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 582632
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: n1c(noc1CCC(=O)NCCNS(=O)(=O)C)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H18N4O4S/c1-23(20,21)16-10-9-15-12(19)7-8-13-17-14(18-22-13)11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3,(H,15,19)
• InChIKey: CIRUPTIRTXADCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-{2-[(methylsulfonyl)amino]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.527395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30300188
• LogD (pH = 7.4): 0.30297267
• Log P: 0.30300227
• 摩尔折射率: 95.1327 cm^3
• 极化性: 33.362328 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.06
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7