2-(furan-2-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-oxoacetamide

• ChemBase编号: 538061
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C(=O)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H16N2O3/c1-12-11-13-5-2-3-6-14(13)19(12)9-8-18-17(21)16(20)15-7-4-10-22-15/h2-7,10-11H,8-9H2,1H3,(H,18,21)
• InChIKey: GNUHYHXSBKKLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-[2-(2-methylindol-1-yl)ethyl]-2-oxoacetamide
• 别名: 2-(2-furyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.233289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2911878
• LogD (pH = 7.4): 2.2911823
• Log P: 2.2911878
• 摩尔折射率: 82.5874 cm^3
• 极化性: 32.376778 Å^3
• 极化表面积: 64.24 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: 1
• Log P: 2.37
• LOG S: -3.38
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5