N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 448700
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-26-18-9-8-17(28-2)13-16(18)14-19(26)22(27)23-11-10-21-24-20(25-29-21)12-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3,(H,23,27)
• InChIKey: FPDGRJMNOQRDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.984746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2423494
• LogD (pH = 7.4): 3.2423494
• Log P: 3.2423494
• 摩尔折射率: 110.9584 cm^3
• 极化性: 42.38347 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 2.37
• LOG S: -4.07
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7