3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[1-(2-methoxyphenyl)ethyl]-1-methylurea

• ChemBase编号: 719730
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N(C(c1c(OC)cccc1)C)C)Nc1c(c(c2c(c1)[nH]cn2)C)C
• Canonical SMILES: COc1ccccc1C(N(C(=O)Nc1cc2[nH]cnc2c(c1C)C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-12-13(2)19-17(21-11-22-19)10-16(12)23-20(25)24(4)14(3)15-8-6-7-9-18(15)26-5/h6-11,14H,1-5H3,(H,21,22)(H,23,25)
• InChIKey: ZSPUJRKXDCVQTE-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-[1-(2-methoxyphenyl)ethyl]-1-methylurea
• IUPAC传统名: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[1-(2-methoxyphenyl)ethyl]-1-methylurea
• 别名: N'-(4,5-dimethyl-1H-benzimidazol-6-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.591165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.867119
• LogD (pH = 7.4): 3.5631387
• Log P: 3.6212406
• 摩尔折射率: 103.8786 cm^3
• 极化性: 39.98219 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.4
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4