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

• ChemBase编号: 779741
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(C/C(=C/C)/C)C)C
• Canonical SMILES: C/C=C(/CN(Cc1nnc(n1C)SCCOc1ccccc1)C)\C
• InChI: InChI=1S/C18H26N4OS/c1-5-15(2)13-21(3)14-17-19-20-18(22(17)4)24-12-11-23-16-9-7-6-8-10-16/h5-10H,11-14H2,1-4H3/b15-5+
• InChIKey: HEMOESVZDXTCRQ-PJQLUOCWSA-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)-2-methylbut-2-en-1-yl]amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[(2E)-2-methylbut-2-en-1-yl]amine
• 别名: (2E)-N,2-dimethyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-buten-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.17198
• LogD (pH = 7.4): 3.1417408
• Log P: 3.190641
• 摩尔折射率: 104.1012 cm^3
• 极化性: 39.22813 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9