N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmorpholine-2-carboxamide

• ChemBase编号: 356561
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)C1OCCNC1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1CNCCO1)C
• InChI: InChI=1S/C15H18FN3O2/c1-19(15(20)14-8-17-4-5-21-14)9-12-7-10-6-11(16)2-3-13(10)18-12/h2-3,6-7,14,17-18H,4-5,8-9H2,1H3
• InChIKey: XTIFASPNOJUFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmorpholine-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmorpholine-2-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmorpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.720109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3884242
• LogD (pH = 7.4): 0.30796835
• Log P: 0.80490834
• 摩尔折射率: 77.0064 cm^3
• 极化性: 30.772455 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.69
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 3