3-(2,5-dioxoimidazolidin-4-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide

• ChemBase编号: 456740
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: N1C(=O)NC(C1=O)CCC(=O)Nc1sc(nn1)Cc1c(C)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H17N5O3S/c1-9-4-2-3-5-10(9)8-13-20-21-16(25-13)18-12(22)7-6-11-14(23)19-15(24)17-11/h2-5,11H,6-8H2,1H3,(H,18,21,22)(H2,17,19,23,24)
• InChIKey: LEJXAGAPGMHTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
• 别名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.553694
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1297785
• LogD (pH = 7.4): 1.126827
• Log P: 1.129817
• 摩尔折射率: 93.616 cm^3
• 极化性: 34.43632 Å^3
• 极化表面积: 113.08 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: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.28
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6