N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 340021
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)Cc1nonc1C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-13-9-17(12-23-20(27)11-19-15(3)25-28-26-19)22-18(10-13)14(2)21(24-22)16-7-5-4-6-8-16/h4-10,24H,11-12H2,1-3H3,(H,23,27)
• InChIKey: KUWYSIYRJCNYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.199884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5510976
• LogD (pH = 7.4): 3.5510976
• Log P: 3.5510976
• 摩尔折射率: 109.4698 cm^3
• 极化性: 43.215553 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.57
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5