methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase编号: 388612
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(C/C=C/c1ccccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H26N4OS/c1-25(15-9-12-19-10-5-3-6-11-19)18-21-23-24-22(26(21)2)28-17-16-27-20-13-7-4-8-14-20/h3-14H,15-18H2,1-2H3/b12-9+
• InChIKey: HUPTZDDGTPQCHW-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• 别名: (2E)-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.388778
• LogD (pH = 7.4): 4.1374555
• Log P: 4.1637836
• 摩尔折射率: 119.9142 cm^3
• 极化性: 45.228157 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.19
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10