2-(3-fluorophenyl)-2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]acetic acid

• ChemBase编号: 712140
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC(c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C21H21FN2O3/c1-11-7-12(2)19-17(8-11)16(13(3)23-19)10-18(25)24-20(21(26)27)14-5-4-6-15(22)9-14/h4-9,20,23H,10H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: YTMKJHUQJDFCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]acetic acid
• IUPAC传统名: (3-fluorophenyl)[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]acetic acid
• 别名: (3-fluorophenyl){[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.778892
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1874232
• LogD (pH = 7.4): 0.6380577
• Log P: 3.9100082
• 摩尔折射率: 101.062 cm^3
• 极化性: 39.143524 Å^3
• 极化表面积: 82.19 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: 3
• 质子供体: 3
• Log P: 3.57
• LOG S: -4.94
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5