N-[4-(pyridin-2-yl)butyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 327220
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCCCc1ccccn1
• InChI: InChI=1S/C22H27N3O/c1-15-12-16(2)22-20(13-15)19(17(3)25-22)14-21(26)24-11-7-5-9-18-8-4-6-10-23-18/h4,6,8,10,12-13,25H,5,7,9,11,14H2,1-3H3,(H,24,26)
• InChIKey: BEKHVKADSNEQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-2-yl)butyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[4-(pyridin-2-yl)butyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[4-(2-pyridinyl)butyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.903599
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5787957
• LogD (pH = 7.4): 3.904892
• Log P: 3.911409
• 摩尔折射率: 106.392 cm^3
• 极化性: 41.742977 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.15
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7