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

• ChemBase编号: 573982
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC(c1ccccc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)CC(c1ccccc1)C
• InChI: InChI=1S/C22H28N4OS/c1-18(19-10-6-4-7-11-19)16-25(2)17-21-23-24-22(26(21)3)28-15-14-27-20-12-8-5-9-13-20/h4-13,18H,14-17H2,1-3H3
• InChIKey: MWOWPGYKTGPHHS-UHFFFAOYSA-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)(2-phenylpropyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(2-phenylpropyl)amine
• 别名: N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3186734
• LogD (pH = 7.4): 3.909641
• Log P: 4.207502
• 摩尔折射率: 118.8222 cm^3
• 极化性: 45.312084 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: 3.41
• LOG S: -4.95
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10