N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 582578
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(N1CCOCC1)c1cnccc1)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H26N4O2/c1-15-16(2)25-20-6-5-17(12-19(15)20)13-24-22(27)21(18-4-3-7-23-14-18)26-8-10-28-11-9-26/h3-7,12,14,21,25H,8-11,13H2,1-2H3,(H,24,27)
• InChIKey: PDDVLMBOTXDUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.185287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0130131
• LogD (pH = 7.4): 2.119822
• Log P: 2.1213605
• 摩尔折射率: 109.9571 cm^3
• 极化性: 43.34423 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.05
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5