ethyl 1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclobutane-1-carboxylate

• ChemBase编号: 483084
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: C1(NC(=O)CC2c3c(CC2)cccc3)(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H23NO3/c1-2-22-17(21)18(10-5-11-18)19-16(20)12-14-9-8-13-6-3-4-7-15(13)14/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,19,20)
• InChIKey: JYZKRBCWAXDAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclobutane-1-carboxylate
• 别名: ethyl 1-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 12.465779
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9279764
• LogD (pH = 7.4): 2.9279733
• Log P: 2.9279764
• 摩尔折射率: 83.9274 cm^3
• 极化性: 32.864643 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.09
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6