N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 394094
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H27N3O2/c1-3-22-10-11-24-16(14-22)8-9-20-19(23)12-15-13-21(2)18-7-5-4-6-17(15)18/h4-7,13,16H,3,8-12,14H2,1-2H3,(H,20,23)
• InChIKey: NBVAURBBSKSVLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.049417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33151302
• LogD (pH = 7.4): 1.2916296
• Log P: 1.6268444
• 摩尔折射率: 96.4455 cm^3
• 极化性: 38.417072 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.69
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6