4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 523047
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2cscc2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C16H15N3O3S/c1-18(8-11-6-7-23-10-11)15(21)12-2-4-13(5-3-12)19-9-14(20)17-16(19)22/h2-7,10H,8-9H2,1H3,(H,17,20,22)
• InChIKey: OHCSHBYLMWDYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2342044
• LogD (pH = 7.4): 1.2251256
• Log P: 1.2343216
• 摩尔折射率: 86.3106 cm^3
• 极化性: 32.35426 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.15
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4