3-(2-methoxyethyl)-3-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 398050
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N(CCOC)C)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C13H18N6O2/c1-18(8-9-21-3)13(20)14-11-6-4-10(5-7-11)12-15-17-19(2)16-12/h4-7H,8-9H2,1-3H3,(H,14,20)
• InChIKey: BZQFWDQYQJRECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-(2-methoxyethyl)-3-methyl-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• 别名: N-(2-methoxyethyl)-N-methyl-N'-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.745575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5999316
• LogD (pH = 7.4): 1.5999297
• Log P: 1.5999316
• 摩尔折射率: 103.0128 cm^3
• 极化性: 29.686096 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.84
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5