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

• ChemBase编号: 715452
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCCc1ccccn1
• InChI: InChI=1S/C21H25N3O/c1-14-11-15(2)21-19(12-14)18(16(3)24-21)13-20(25)23-10-6-8-17-7-4-5-9-22-17/h4-5,7,9,11-12,24H,6,8,10,13H2,1-3H3,(H,23,25)
• InChIKey: KARUSABFTIIRLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840386
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4194615
• LogD (pH = 7.4): 3.4662077
• Log P: 3.4668403
• 摩尔折射率: 101.791 cm^3
• 极化性: 39.97464 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.88
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6