2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(methoxymethyl)cyclopentyl]acetamide

• ChemBase编号: 483018
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C(=O)(NC1(COC)CCCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: COCC1(CCCC1)NC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H25NO2/c1-21-13-18(10-4-5-11-18)19-17(20)12-15-9-8-14-6-2-3-7-16(14)15/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,19,20)
• InChIKey: FSIKLJPZDNAOSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0405056
• LogD (pH = 7.4): 3.040506
• Log P: 3.040506
• 摩尔折射率: 83.8194 cm^3
• 极化性: 32.79122 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.68
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5