N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 673352
• 分子式: C11H13N5O3S2
• 平均质量: 327.38262
• 单一同位素质量: 327.0459813
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCCSc1nnnn1C
• InChI: InChI=1S/C11H13N5O3S2/c1-16-11(13-14-15-16)20-5-2-12-10(17)9-8-7(6-21-9)18-3-4-19-8/h6H,2-5H2,1H3,(H,12,17)
• InChIKey: RVSRDOOWRCCNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.471982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7075445
• LogD (pH = 7.4): 0.7075442
• Log P: 0.70754457
• 摩尔折射率: 91.8814 cm^3
• 极化性: 29.540972 Å^3
• 极化表面积: 91.16 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: 1
• Log P: 0.33
• LOG S: -3.18
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5