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

• ChemBase编号: 743385
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ccc2c1cccc2)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-21(23-9-11-24-10-7-17-4-1-2-6-19(17)24)20(18-5-3-8-22-16-18)25-12-14-27-15-13-25/h1-8,10,16,20H,9,11-15H2,(H,23,26)
• InChIKey: IUIXDHXOZXMRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.263488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6031697
• LogD (pH = 7.4): 1.7077985
• Log P: 1.7093017
• 摩尔折射率: 104.1393 cm^3
• 极化性: 41.663467 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: 1.71
• LOG S: -2.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6