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

• ChemBase编号: 677585
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(Cc2c(C)cccc2)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)n1nnnc1C)Cc1ccccc1C
• InChI: InChI=1S/C20H24N6O2/c1-15-6-4-5-7-17(15)14-25(12-13-28-3)20(27)21-18-8-10-19(11-9-18)26-16(2)22-23-24-26/h4-11H,12-14H2,1-3H3,(H,21,27)
• InChIKey: GGKRJZHAFALLQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6761706
• LogD (pH = 7.4): 2.6761708
• Log P: 2.6761708
• 摩尔折射率: 111.464 cm^3
• 极化性: 41.008488 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: 2.4
• LOG S: -4.02
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7