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

• ChemBase编号: 373590
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCSc1nnnn1C)CC
• InChI: InChI=1S/C16H26N6O2S/c1-5-13-12(11-22(6-2)7-3)10-14(24-13)15(23)17-8-9-25-16-18-19-20-21(16)4/h10H,5-9,11H2,1-4H3,(H,17,23)
• InChIKey: MYLUINPXIBXSPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9196529
• LogD (pH = 7.4): 0.8544819
• Log P: 1.7188737
• 摩尔折射率: 114.1386 cm^3
• 极化性: 37.5998 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 10