3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methylpyridin-4-yl)methyl]urea

• ChemBase编号: 575115
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1cc(ncc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCc1ccnc(c1)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-3-5-15(6-4-12)25-11-16-22-23-18(26-16)21-17(24)20-10-14-7-8-19-13(2)9-14/h3-9H,10-11H2,1-2H3,(H2,20,21,23,24)
• InChIKey: UYMDTQVXJLPSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methylpyridin-4-yl)methyl]urea
• IUPAC传统名: 3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methylpyridin-4-yl)methyl]urea
• 别名: N-{5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-N'-[(2-methylpyridin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.226416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.950653
• LogD (pH = 7.4): 2.3426256
• Log P: 2.3519433
• 摩尔折射率: 101.7901 cm^3
• 极化性: 37.64108 Å^3
• 极化表面积: 89.03 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: 2
• Log P: 2.65
• LOG S: -2.85
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6