6,7-dimethyl-4-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]-2H-chromen-2-one

• ChemBase编号: 453025
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(n(nnn1)C)SCCNCc1c2c(oc(=O)c1)cc(c(c2)C)C
• Canonical SMILES: O=c1cc(CNCCSc2nnnn2C)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-6-13-12(8-15(22)23-14(13)7-11(10)2)9-17-4-5-24-16-18-19-20-21(16)3/h6-8,17H,4-5,9H2,1-3H3
• InChIKey: ZKUQOPVHAOOPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-[({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)methyl]chromen-2-one
• 别名: 6,7-dimethyl-4-[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)methyl]-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29265818
• LogD (pH = 7.4): 1.421402
• Log P: 2.3884928
• 摩尔折射率: 108.1208 cm^3
• 极化性: 35.79266 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.4
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6