5-fluoro-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 852755
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C17H21FN2O2/c1-20(9-8-17(22)6-2-3-7-17)16(21)15-11-12-10-13(18)4-5-14(12)19-15/h4-5,10-11,19,22H,2-3,6-9H2,1H3
• InChIKey: RLMJEWMVVMDUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-1H-indole-2-carboxamide
• 别名: 5-fluoro-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4052925
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0810316
• LogD (pH = 7.4): 2.0810277
• Log P: 2.0810316
• 摩尔折射率: 83.5707 cm^3
• 极化性: 32.645897 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.27
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4