4-[2-(1-methyl-1H-indol-3-yl)acetyl]morpholine-2-carboxylic acid

• ChemBase编号: 696527
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C16H18N2O4/c1-17-9-11(12-4-2-3-5-13(12)17)8-15(19)18-6-7-22-14(10-18)16(20)21/h2-5,9,14H,6-8,10H2,1H3,(H,20,21)
• InChIKey: OGEBUOWNBBOQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-methyl-1H-indol-3-yl)acetyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[2-(1-methylindol-3-yl)acetyl]morpholine-2-carboxylic acid
• 别名: 4-[(1-methyl-1H-indol-3-yl)acetyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7169263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7371736
• LogD (pH = 7.4): -2.2532942
• Log P: 1.0452808
• 摩尔折射率: 79.8688 cm^3
• 极化性: 31.869074 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.62
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3