2-(2,3-dihydro-1H-inden-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 457150
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: n1c(cco1)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccon1
• InChI: InChI=1S/C15H16N2O2/c18-15(16-10-13-7-8-19-17-13)9-12-6-5-11-3-1-2-4-14(11)12/h1-4,7-8,12H,5-6,9-10H2,(H,16,18)
• InChIKey: DLAILGBEKOVWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(isoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.8322115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.979501
• LogD (pH = 7.4): 1.979501
• Log P: 1.9795012
• 摩尔折射率: 72.0055 cm^3
• 极化性: 27.35446 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.18
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4