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

• ChemBase编号: 564693
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1nc(oc1CNC(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nnc(o1)C
• InChI: InChI=1S/C15H17N3O2/c1-10-17-18-15(20-10)9-16-14(19)8-12-7-6-11-4-2-3-5-13(11)12/h2-5,12H,6-9H2,1H3,(H,16,19)
• InChIKey: AQJYSSBLHWDBCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7111547
• LogD (pH = 7.4): 0.71115285
• Log P: 0.7111548
• 摩尔折射率: 75.779 cm^3
• 极化性: 28.258575 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.32
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4