3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 721544
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: n1c(scc1CC)CNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCc2scc(n2)CC)cc(c1OC)OC
• InChI: InChI=1S/C16H21N3O4S/c1-5-10-9-24-14(18-10)8-17-16(20)19-11-6-12(21-2)15(23-4)13(7-11)22-3/h6-7,9H,5,8H2,1-4H3,(H2,17,19,20)
• InChIKey: YEHUCTUACUMLCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.274463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9162863
• LogD (pH = 7.4): 1.9164091
• Log P: 1.9164113
• 摩尔折射率: 92.2504 cm^3
• 极化性: 34.946762 Å^3
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.23
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 7