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

• ChemBase编号: 639127
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(nonc1C)OCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N3O3/c1-11-16(19-22-18-11)21-9-8-17-15(20)10-13-7-6-12-4-2-3-5-14(12)13/h2-5,13H,6-10H2,1H3,(H,17,20)
• InChIKey: PFVNZUIPVUNQRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.967181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7677333
• LogD (pH = 7.4): 1.7677333
• Log P: 1.7677333
• 摩尔折射率: 82.3009 cm^3
• 极化性: 30.805984 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.13
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6