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

• ChemBase编号: 728618
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CSc1oc(nn1)C)C)c1ccccc1
• Canonical SMILES: O=C(CSc1nnc(o1)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2S/c1-13-9-17(11-23-19(27)12-29-22-26-25-15(3)28-22)21-18(10-13)14(2)20(24-21)16-7-5-4-6-8-16/h4-10,24H,11-12H2,1-3H3,(H,23,27)
• InChIKey: HYXGAXKILMZUKP-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-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.00616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3909047
• LogD (pH = 7.4): 3.3909047
• Log P: 3.3909047
• 摩尔折射率: 117.4028 cm^3
• 极化性: 46.293327 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 3.48
• LOG S: -5.13
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6