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

• ChemBase编号: 543643
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-21(23-9-7-16-15-24-19-6-2-1-5-18(16)19)20(17-4-3-8-22-14-17)25-10-12-27-13-11-25/h1-6,8,14-15,20,24H,7,9-13H2,(H,23,26)
• InChIKey: YMBVYVUPWFKTPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.247598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5732114
• LogD (pH = 7.4): 1.6952482
• Log P: 1.697039
• 摩尔折射率: 104.5212 cm^3
• 极化性: 41.6625 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.33
• LOG S: -1.69
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6