3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(2-methoxyethoxy)phenyl]urea

• ChemBase编号: 557998
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(=O)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H24N4O3/c1-13-10-16-17(11-14(13)2)23-19(22-16)12-21-20(25)24-15-6-4-5-7-18(15)27-9-8-26-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)(H2,21,24,25)
• InChIKey: LRRUDPZIJAHBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(2-methoxyethoxy)phenyl]urea
• IUPAC传统名: 3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(2-methoxyethoxy)phenyl]urea
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N'-[2-(2-methoxyethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.65436
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.62882
• LogD (pH = 7.4): 2.9992087
• Log P: 3.0071805
• 摩尔折射率: 104.9336 cm^3
• 极化性: 40.668022 Å^3
• 极化表面积: 88.27 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: 4
• 质子供体: 3
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7