N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide

• ChemBase编号: 363665
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)COCC1OCCCC1)cc(cc2F)F
• Canonical SMILES: O=C(NCCc1c(C)[nH]c2c1cc(F)cc2F)COCC1CCCCO1
• InChI: InChI=1S/C19H24F2N2O3/c1-12-15(16-8-13(20)9-17(21)19(16)23-12)5-6-22-18(24)11-25-10-14-4-2-3-7-26-14/h8-9,14,23H,2-7,10-11H2,1H3,(H,22,24)
• InChIKey: UMIZRPUFEBRKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.059337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4792855
• LogD (pH = 7.4): 2.4792852
• Log P: 2.4792855
• 摩尔折射率: 94.7083 cm^3
• 极化性: 36.93866 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 7