N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 525874
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C=C1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O4S/c1-10-2-3-11(8-13(10)18-6-5-16-15(18)20)14(19)17-12-4-7-23(21,22)9-12/h2-4,7-8,12H,5-6,9H2,1H3,(H,16,20)(H,17,19)
• InChIKey: OBRSTJIOWILIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.79121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5223862
• LogD (pH = 7.4): -0.5223861
• Log P: -0.522386
• 摩尔折射率: 85.1187 cm^3
• 极化性: 32.714943 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.02
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3