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

• ChemBase编号: 675631
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(noc1CNC(=O)CC1c2c(CC1)cccc2)Cc1sccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C19H19N3O2S/c23-18(10-14-8-7-13-4-1-2-6-16(13)14)20-12-19-21-17(22-24-19)11-15-5-3-9-25-15/h1-6,9,14H,7-8,10-12H2,(H,20,23)
• InChIKey: SBHBENHIYYCJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.6827345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.762368
• LogD (pH = 7.4): 3.7623658
• Log P: 3.762368
• 摩尔折射率: 97.265 cm^3
• 极化性: 36.506668 Å^3
• 极化表面积: 68.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.16
• 极化表面积: 68.02 Å^2