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

• ChemBase编号: 495240
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H25NO2/c20-17(19-13-18(21)10-4-1-5-11-18)12-15-9-8-14-6-2-3-7-16(14)15/h2-3,6-7,15,21H,1,4-5,8-13H2,(H,19,20)
• InChIKey: YYXKXWLEWGJSEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.390895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8419478
• LogD (pH = 7.4): 2.841948
• Log P: 2.841948
• 摩尔折射率: 83.6692 cm^3
• 极化性: 32.717907 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.61
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4