1-(2-methoxyethyl)-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 568518
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: n1nc2c(n1C)ccc(NC(=O)N(Cc1nccs1)CCOC)c2
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)nnn2C)Cc1nccs1
• InChI: InChI=1S/C15H18N6O2S/c1-20-13-4-3-11(9-12(13)18-19-20)17-15(22)21(6-7-23-2)10-14-16-5-8-24-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,17,22)
• InChIKey: MHTJAUSEXNJOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 1-(2-methoxyethyl)-3-(1-methyl-1,2,3-benzotriazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.784934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1857351
• LogD (pH = 7.4): 1.1859279
• Log P: 1.185932
• 摩尔折射率: 102.7987 cm^3
• 极化性: 35.168396 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.16
• LOG S: -2.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6