2-{3-[({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)methyl]-2-methyl-1H-indol-1-yl}acetamide

• ChemBase编号: 700665
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(c(c(c2c1cccc2)CNCc1cc(on1)c1occc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1noc(c1)c1ccco1
• InChI: InChI=1S/C20H20N4O3/c1-13-16(15-5-2-3-6-17(15)24(13)12-20(21)25)11-22-10-14-9-19(27-23-14)18-7-4-8-26-18/h2-9,22H,10-12H2,1H3,(H2,21,25)
• InChIKey: MDGQBNIWTNITMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)methyl]-2-methyl-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{3-[({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)methyl]-2-methylindol-1-yl}acetamide
• 别名: 2-{3-[({[5-(2-furyl)isoxazol-3-yl]methyl}amino)methyl]-2-methyl-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.805867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7641253
• LogD (pH = 7.4): 0.952056
• Log P: 1.5225983
• 摩尔折射率: 101.2827 cm^3
• 极化性: 40.80294 Å^3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 7