N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 645166
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C18H20N4O2S/c1-10-6-11(2)17-14(7-10)13(12(3)21-17)8-15(23)20-9-16(24)22-18-19-4-5-25-18/h4-7,21H,8-9H2,1-3H3,(H,20,23)(H,19,22,24)
• InChIKey: HTFRHGXMZKUBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.609069
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6082175
• LogD (pH = 7.4): 2.607967
• Log P: 2.6082215
• 摩尔折射率: 99.4467 cm^3
• 极化性: 37.96966 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.59
• LOG S: -4.01
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5