3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(oxan-3-ylmethyl)urea

• ChemBase编号: 393246
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCC1COCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCC1CCCOC1
• InChI: InChI=1S/C17H22N4O3S/c1-12-4-6-14(7-5-12)24-11-15-20-21-17(25-15)19-16(22)18-9-13-3-2-8-23-10-13/h4-7,13H,2-3,8-11H2,1H3,(H2,18,19,21,22)
• InChIKey: JMJZQZKIGVSBAT-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-(oxan-3-ylmethyl)urea
• IUPAC传统名: 3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(oxan-3-ylmethyl)urea
• 别名: N-{5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-N'-(tetrahydro-2H-pyran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.234815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1771085
• LogD (pH = 7.4): 2.176513
• Log P: 2.1771162
• 摩尔折射率: 97.9376 cm^3
• 极化性: 36.38786 Å^3
• 极化表面积: 85.37 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: 2.13
• LOG S: -3.66
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6