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

• ChemBase编号: 385197
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: c1(sc(nn1)C)NC(=O)N(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cnc(s1)c1ccccc1)C)Nc1nnc(s1)C
• InChI: InChI=1S/C15H15N5OS2/c1-10-18-19-14(22-10)17-15(21)20(2)9-12-8-16-13(23-12)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,17,19,21)
• InChIKey: XOMMVHLKJWPVAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.303101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4473646
• LogD (pH = 7.4): 2.4470809
• Log P: 2.4475992
• 摩尔折射率: 103.343 cm^3
• 极化性: 34.559647 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.59
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4