N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 362196
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-3-22-16-10-21-9-15(16)19-17(20)8-13-11(2)18-14-7-5-4-6-12(13)14/h4-7,15-16,18H,3,8-10H2,1-2H3,(H,19,20)/t15-,16-/m0/s1
• InChIKey: APLWHHPSWVLWGA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.546508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.536917
• LogD (pH = 7.4): 1.5369167
• Log P: 1.536917
• 摩尔折射率: 84.5277 cm^3
• 极化性: 33.88408 Å^3
• 极化表面积: 63.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.16
• 极化表面积: 63.35 Å^2