N-ethyl-2,2-dimethyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)oxan-4-amine

• ChemBase编号: 849696
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H26N4O2S/c1-5-21(13-8-9-22-17(2,3)10-13)11-14-6-7-15(23-14)24-16-19-18-12-20(16)4/h6-7,12-13H,5,8-11H2,1-4H3
• InChIKey: QYRIAWAQFCVPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2-dimethyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)oxan-4-amine
• IUPAC传统名: N-ethyl-2,2-dimethyl-N-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.162336
• LogD (pH = 7.4): 0.36788484
• Log P: 2.0970798
• 摩尔折射率: 98.7511 cm^3
• 极化性: 37.46808 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.41
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6