N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]oxolane-3-carboxamide

• ChemBase编号: 606414
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1COCC1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1COCC1)F
• InChI: InChI=1S/C17H21FN2O2/c1-3-15-10(2)14-7-13(18)6-12(16(14)20-15)8-19-17(21)11-4-5-22-9-11/h6-7,11,20H,3-5,8-9H2,1-2H3,(H,19,21)
• InChIKey: BDLBHMGVOLROTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]oxolane-3-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.986733
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5271745
• LogD (pH = 7.4): 2.5271745
• Log P: 2.5271745
• 摩尔折射率: 83.9887 cm^3
• 极化性: 32.76561 Å^3
• 极化表面积: 54.12 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: 2.03
• LOG S: -3.15
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4