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

• ChemBase编号: 667903
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(C(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(C)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H20N4OS/c1-10(2)12-5-4-6-13(9-12)17-15(20)16-8-7-14-19-18-11(3)21-14/h4-6,9-10H,7-8H2,1-3H3,(H2,16,17,20)
• InChIKey: DWBDNENYJFHDQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.572882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.278856
• LogD (pH = 7.4): 2.2788587
• Log P: 2.278859
• 摩尔折射率: 87.0961 cm^3
• 极化性: 31.913609 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.62
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5