2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[2-(2-methylphenoxy)ethyl]acetamide

• ChemBase编号: 767754
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCCOc1c(C)cccc1)C
• Canonical SMILES: O=C(CSc1cn(c2c1cccc2)C)NCCOc1ccccc1C
• InChI: InChI=1S/C20H22N2O2S/c1-15-7-3-6-10-18(15)24-12-11-21-20(23)14-25-19-13-22(2)17-9-5-4-8-16(17)19/h3-10,13H,11-12,14H2,1-2H3,(H,21,23)
• InChIKey: PUTKFGWNDUQZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[2-(2-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-N-[2-(2-methylphenoxy)ethyl]acetamide
• 别名: 2-[(1-methyl-1H-indol-3-yl)thio]-N-[2-(2-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.558295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6647549
• LogD (pH = 7.4): 3.6647549
• Log P: 3.6647549
• 摩尔折射率: 103.3446 cm^3
• 极化性: 40.979702 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.06
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 7