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

• ChemBase编号: 464358
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c26-21(13-16-14-23-18-6-2-1-5-17(16)18)24-15-20(19-7-3-4-8-22-19)25-9-11-27-12-10-25/h1-8,14,20,23H,9-13,15H2,(H,24,26)
• InChIKey: VYRVVOPFSJOXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.443066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6248132
• LogD (pH = 7.4): 1.7254151
• Log P: 1.7268624
• 摩尔折射率: 103.9434 cm^3
• 极化性: 41.66375 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: 0.07
• LOG S: -1.93
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6