N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 766618
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)N[C@@H]1[C@H](COC1)OCC)C
• Canonical SMILES: Cc1c(CC(=O)N[C@H]2COC[C@@H]2OCC)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C17H21FN2O3/c1-3-23-15-9-22-8-14(15)20-16(21)7-12-10(2)19-17-11(12)5-4-6-13(17)18/h4-6,14-15,19H,3,7-9H2,1-2H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: ZUKOJXTZBUGZBO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.798031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.679619
• LogD (pH = 7.4): 1.6796174
• Log P: 1.679619
• 摩尔折射率: 84.7441 cm^3
• 极化性: 33.557865 Å^3
• 极化表面积: 63.35 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.75
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5