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

• ChemBase编号: 851853
• 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)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C21H25N3O2/c1-13-7-8-14(2)21-20(13)18(16(4)24-21)10-19(25)23-11-15(3)26-17-6-5-9-22-12-17/h5-9,12,15,24H,10-11H2,1-4H3,(H,23,25)
• InChIKey: MZRZFKOYSLFAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.128024
• LogD (pH = 7.4): 3.1949046
• Log P: 3.1958458
• 摩尔折射率: 103.2172 cm^3
• 极化性: 40.623802 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6