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

• ChemBase编号: 825432
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(nnnc1)c1cc(NC(=O)N(CCCOc2c(C)cccc2)C)c(cc1)C
• Canonical SMILES: O=C(N(CCCOc1ccccc1C)C)Nc1cc(ccc1C)n1cnnn1
• InChI: InChI=1S/C20H24N6O2/c1-15-9-10-17(26-14-21-23-24-26)13-18(15)22-20(27)25(3)11-6-12-28-19-8-5-4-7-16(19)2/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,22,27)
• InChIKey: VIGCBQSMUBESJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.309252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0930393
• LogD (pH = 7.4): 3.0930388
• Log P: 3.0930393
• 摩尔折射率: 111.826 cm^3
• 极化性: 41.000072 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7