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

• ChemBase编号: 792675
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: C(=O)(N(Cc1occc1)CCO)CC1c2c(CC1)cccc2
• Canonical SMILES: OCCN(C(=O)CC1CCc2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C18H21NO3/c20-10-9-19(13-16-5-3-11-22-16)18(21)12-15-8-7-14-4-1-2-6-17(14)15/h1-6,11,15,20H,7-10,12-13H2
• InChIKey: RJPVDKNYYXOOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1273046
• LogD (pH = 7.4): 2.1273046
• Log P: 2.1273046
• 摩尔折射率: 84.6656 cm^3
• 极化性: 32.536404 Å^3
• 极化表面积: 53.68 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: 2.49
• LOG S: -3.51
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6