1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 490094
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)NCCN2C(=O)NCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc(s1)C)NCCN1CCNC1=O
• InChI: InChI=1S/C15H18N6O2S/c1-10-19-20-13(24-10)11-3-2-4-12(9-11)18-14(22)16-5-7-21-8-6-17-15(21)23/h2-4,9H,5-8H2,1H3,(H,17,23)(H2,16,18,22)
• InChIKey: AONWVWAZVRYICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.1564865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.011894232
• LogD (pH = 7.4): -0.011888565
• Log P: -0.011887773
• 摩尔折射率: 103.2626 cm^3
• 极化性: 34.346188 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.97
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5