2-(2,5-dioxoimidazolidin-4-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 659961
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: N1C(=O)NC(C1=O)CC(=O)Nc1sc(nn1)CCOc1cc(ccc1)C
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C16H17N5O4S/c1-9-3-2-4-10(7-9)25-6-5-13-20-21-16(26-13)18-12(22)8-11-14(23)19-15(24)17-11/h2-4,7,11H,5-6,8H2,1H3,(H,18,21,22)(H2,17,19,23,24)
• InChIKey: HPTKFBCIBNLNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.525277
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.76069117
• LogD (pH = 7.4): 0.7575404
• Log P: 0.7607323
• 摩尔折射率: 94.8006 cm^3
• 极化性: 35.170803 Å^3
• 极化表面积: 122.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.36
• 极化表面积: 122.31 Å^2
• 可自由旋转的化学键: 7