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

• ChemBase编号: 572412
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCSc1nnnn1C
• InChI: InChI=1S/C14H18N6O2S/c1-9-7-10-8-11(3-4-12(10)22-9)16-13(21)15-5-6-23-14-17-18-19-20(14)2/h3-4,8-9H,5-7H2,1-2H3,(H2,15,16,21)
• InChIKey: UQIIVNWXXAMCBF-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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.181804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6338475
• LogD (pH = 7.4): 1.6338474
• Log P: 1.6338475
• 摩尔折射率: 102.687 cm^3
• 极化性: 33.145443 Å^3
• 极化表面积: 93.96 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: 2
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5