1-(4-methoxy-2-methylphenyl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 559436
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C13H18N6O2S/c1-9-8-10(21-3)4-5-11(9)15-12(20)14-6-7-22-13-16-17-18-19(13)2/h4-5,8H,6-7H2,1-3H3,(H2,14,15,20)
• InChIKey: CPAKXEMTNVCPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-2-methylphenyl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(4-methoxy-2-methylphenyl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(4-methoxy-2-methylphenyl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.434519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6908053
• LogD (pH = 7.4): 1.6908053
• Log P: 1.6908053
• 摩尔折射率: 99.9998 cm^3
• 极化性: 32.031754 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.88
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6