methyl({[4-(2-methylphenyl)phenyl]methyl})({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 517887
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1ccc(c2c(C)cccc2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C26H32N4OS/c1-4-15-30-25(27-28-26(30)32-19-23-9-7-16-31-23)18-29(3)17-21-11-13-22(14-12-21)24-10-6-5-8-20(24)2/h4-6,8,10-14,23H,1,7,9,15-19H2,2-3H3
• InChIKey: QWBYJVSUEFAZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(2-methylphenyl)phenyl]methyl})({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: methyl({[4-(2-methylphenyl)phenyl]methyl})({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)amine
• 别名: ({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(2'-methyl-4-biphenylyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.365513
• LogD (pH = 7.4): 5.1878166
• Log P: 5.220304
• 摩尔折射率: 136.6382 cm^3
• 极化性: 53.1963 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.81
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10