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

• ChemBase编号: 709929
• 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(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Nc1nnc(s1)C
• InChI: InChI=1S/C15H15N5OS2/c1-10-18-19-14(23-10)17-15(21)20(2)8-12-9-22-13(16-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19,21)
• InChIKey: CBUYKXRPXVLLHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.59

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.301762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.396516
• LogD (pH = 7.4): 2.3961132
• Log P: 2.3966317
• 摩尔折射率: 103.0367 cm^3
• 极化性: 34.55784 Å^3
• 极化表面积: 71.01 Å^2