4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 795126
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCSc2n(ccn2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C16H17N5O3S/c1-20-8-6-18-16(20)25-9-7-17-14(23)11-2-4-12(5-3-11)21-10-13(22)19-15(21)24/h2-6,8H,7,9-10H2,1H3,(H,17,23)(H,19,22,24)
• InChIKey: XSPZOHLMIMULKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2876816
• LogD (pH = 7.4): 0.45335668
• Log P: 0.46543905
• 摩尔折射率: 94.0714 cm^3
• 极化性: 35.357883 Å^3
• 极化表面积: 96.33 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: 0.41
• LOG S: -2.17
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6