N-[3-(pyridin-3-yloxy)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 860133
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCCOc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c1-14-7-8-15(2)21-20(14)18(16(3)24-21)12-19(25)23-10-5-11-26-17-6-4-9-22-13-17/h4,6-9,13,24H,5,10-12H2,1-3H3,(H,23,25)
• InChIKey: MXOXDHJBHARLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yloxy)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(pyridin-3-yloxy)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(3-pyridinyloxy)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.655204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7693727
• LogD (pH = 7.4): 2.8382583
• Log P: 2.8392305
• 摩尔折射率: 103.6638 cm^3
• 极化性: 40.624012 Å^3
• 极化表面积: 67.01 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: 3.19
• LOG S: -4.49
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7