2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 702658
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1c(onc1CNC(=O)CC1c2c(CC1)cccc2)c1sccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C18H17N3O2S/c22-17(10-13-8-7-12-4-1-2-5-14(12)13)19-11-16-20-18(23-21-16)15-6-3-9-24-15/h1-6,9,13H,7-8,10-11H2,(H,19,22)
• InChIKey: YHQSBMFWQFEYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.002801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5281234
• LogD (pH = 7.4): 3.5281224
• Log P: 3.5281236
• 摩尔折射率: 103.204 cm^3
• 极化性: 35.448467 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.35
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5