2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 369024
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1nc(cs1)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1scc(n1)C)c1ccccc1C
• InChI: InChI=1S/C22H27N3O4S/c1-15-7-4-5-8-17(15)22(11-18(26)23-13-19-24-16(2)14-30-19)12-20(27)25(21(22)28)9-6-10-29-3/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,23,26)
• InChIKey: SKGSKFPXAJCZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.488674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1181294
• LogD (pH = 7.4): 1.1182754
• Log P: 1.1182775
• 摩尔折射率: 114.0235 cm^3
• 极化性: 43.978893 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.11
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8