N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 757584
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-17-15-18-5-2-3-7-20(18)26(17)10-9-24-22(27)21(19-6-4-8-23-16-19)25-11-13-28-14-12-25/h2-8,15-16,21H,9-14H2,1H3,(H,24,27)
• InChIKey: QOIMKXBZAYSBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.307815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.802731
• LogD (pH = 7.4): 1.9073598
• Log P: 1.908863
• 摩尔折射率: 109.289 cm^3
• 极化性: 43.427216 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6