3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 408602
• 分子式: C13H15N7O3S
• 平均质量: 349.3683
• 单一同位素质量: 349.09570838
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCCSc1n(nnn1)C)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)n2C)NCCSc1nnnn1C
• InChI: InChI=1S/C13H15N7O3S/c1-19-9-4-3-8(7-10(9)23-13(19)22)15-11(21)14-5-6-24-12-16-17-18-20(12)2/h3-4,7H,5-6H2,1-2H3,(H2,14,15,21)
• InChIKey: FFCAFXYIXQVDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.188361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.55750203
• LogD (pH = 7.4): 0.5575014
• Log P: 0.5575021
• 摩尔折射率: 101.8175 cm^3
• 极化性: 32.670197 Å^3
• 极化表面积: 114.27 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.4
• 极化表面积: 119.87 Å^2
• 可自由旋转的化学键: 5