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

• ChemBase编号: 703158
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(c(nc(s1)CCNC(=O)CC1c2c(CC1)cccc2)C)C(=O)O
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C18H20N2O3S/c1-11-17(18(22)23)24-16(20-11)8-9-19-15(21)10-13-7-6-12-4-2-3-5-14(12)13/h2-5,13H,6-10H2,1H3,(H,19,21)(H,22,23)
• InChIKey: RQFZQHDDWHXUDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0443702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0015966143
• LogD (pH = 7.4): -1.045721
• Log P: 2.4238484
• 摩尔折射率: 91.9523 cm^3
• 极化性: 35.134995 Å^3
• 极化表面积: 79.29 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: 2.98
• LOG S: -4.26
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6