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

• ChemBase编号: 400749
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(noc1CNC(=O)CC1c2c(CC1)cccc2)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-22-10-14-18-16(21-19-14)9-17-15(20)8-12-7-6-11-4-2-3-5-13(11)12/h2-5,12H,6-10H2,1H3,(H,17,20)
• InChIKey: PNCOWTWKMOBNGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.721991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.596878
• LogD (pH = 7.4): 2.5968761
• Log P: 2.596878
• 摩尔折射率: 88.1334 cm^3
• 极化性: 33.237118 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.21
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6