3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 346972
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: C(=O)(Nc1c(c(c2c(c1)[nH]cn2)C)C)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc2[nH]cnc2c(c1C)C)Cc1nccs1
• InChI: InChI=1S/C17H21N5O2S/c1-11-12(2)16-14(19-10-20-16)8-13(11)21-17(23)22(5-6-24-3)9-15-18-4-7-25-15/h4,7-8,10H,5-6,9H2,1-3H3,(H,19,20)(H,21,23)
• InChIKey: BANWIFKUJFKUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N'-(4,5-dimethyl-1H-benzimidazol-6-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.579886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2930368
• LogD (pH = 7.4): 1.9892275
• Log P: 2.0473206
• 摩尔折射率: 98.5755 cm^3
• 极化性: 37.78163 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6