4-methyl-2-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 489524
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(c(nc(s1)CCNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)C)C(=O)O
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCc1sc(c(n1)C)C(=O)O
• InChI: InChI=1S/C20H23N3O3S/c1-10-7-11(2)18-15(8-10)14(12(3)23-18)9-16(24)21-6-5-17-22-13(4)19(27-17)20(25)26/h7-8,23H,5-6,9H2,1-4H3,(H,21,24)(H,25,26)
• InChIKey: ZWIDBYGONFLYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(2-{[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.044353
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5422863
• LogD (pH = 7.4): -0.5018382
• Log P: 2.9677312
• 摩尔折射率: 105.8823 cm^3
• 极化性: 40.873478 Å^3
• 极化表面积: 95.08 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: 3
• Log P: 3.17
• LOG S: -4.72
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6