4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

• ChemBase编号: 510846
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(CCc2c(ncs2)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)CCc1scnc1C
• InChI: InChI=1S/C17H18N4O3S/c1-11-14(25-10-18-11)7-8-20(2)16(23)12-3-5-13(6-4-12)21-9-15(22)19-17(21)24/h3-6,10H,7-9H2,1-2H3,(H,19,22,24)
• InChIKey: MCCFAXCLMNOXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6646982
• LogD (pH = 7.4): 0.6559431
• Log P: 0.6651432
• 摩尔折射率: 93.6542 cm^3
• 极化性: 35.100517 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.86
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5