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

• ChemBase编号: 500852
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(C/C(=C/c1ccccc1)/C)C)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C23H28N4OS/c1-19(16-20-10-6-4-7-11-20)17-26(2)18-22-24-25-23(27(22)3)29-15-14-28-21-12-8-5-9-13-21/h4-13,16H,14-15,17-18H2,1-3H3/b19-16+
• InChIKey: OEGMFHLMFSOYJM-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2E)-N,2-dimethyl-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): 3.376642
• LogD (pH = 7.4): 4.3568287
• Log P: 4.407145
• 摩尔折射率: 124.1962 cm^3
• 极化性: 47.07286 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: 3.68
• LOG S: -5.41
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10