N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 587629
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(C)[nH]c3c2cccc3F)ccc1OC
• InChI: InChI=1S/C21H23FN2O3/c1-13-16(15-5-4-6-17(22)21(15)24-13)12-20(25)23-10-9-14-7-8-18(26-2)19(11-14)27-3/h4-8,11,24H,9-10,12H2,1-3H3,(H,23,25)
• InChIKey: VQZQEGIRZUCUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.442854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1665447
• LogD (pH = 7.4): 3.1665447
• Log P: 3.1665447
• 摩尔折射率: 102.8311 cm^3
• 极化性: 40.148357 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: 2.88
• LOG S: -4.36
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 7