2-(pyridin-3-yloxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 549775
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)COc1cnccc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)COc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c1-12-7-15(19-17(8-12)13(2)14(3)22-19)9-21-18(23)11-24-16-5-4-6-20-10-16/h4-8,10,22H,9,11H2,1-3H3,(H,21,23)
• InChIKey: CGSVIDDSPVPDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yloxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(pyridin-3-yloxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(pyridin-3-yloxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.174966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4765947
• LogD (pH = 7.4): 2.5413496
• Log P: 2.542258
• 摩尔折射率: 94.099 cm^3
• 极化性: 36.93208 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.22
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5