3-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]-3-(furan-2-yl)propanoic acid

• ChemBase编号: 615438
• 分子式: C18H17FN2O4
• 平均质量: 344.3369832
• 单一同位素质量: 344.11723525
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC(CC(=O)O)c1occc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC(c1ccco1)CC(=O)O
• InChI: InChI=1S/C18H17FN2O4/c1-10-12(11-4-2-5-13(19)18(11)20-10)8-16(22)21-14(9-17(23)24)15-6-3-7-25-15/h2-7,14,20H,8-9H2,1H3,(H,21,22)(H,23,24)
• InChIKey: VMLOBAPGOPPTRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]-3-(furan-2-yl)propanoic acid
• IUPAC传统名: 3-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamido]-3-(furan-2-yl)propanoic acid
• 别名: 3-{[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino}-3-(2-furyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.524149
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0099524
• LogD (pH = 7.4): -0.7611189
• Log P: 2.0282357
• 摩尔折射率: 87.9948 cm^3
• 极化性: 34.38062 Å^3
• 极化表面积: 95.33 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: 3
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6