2-methoxy-4-{[methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol

• ChemBase编号: 634804
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1cc(c(cc1)O)OC)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C20H28N4O3S/c1-4-9-24-19(21-22-20(24)28-14-16-6-5-10-27-16)13-23(2)12-15-7-8-17(25)18(11-15)26-3/h4,7-8,11,16,25H,1,5-6,9-10,12-14H2,2-3H3
• InChIKey: XBIXVEKLBGKVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{[methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2-methoxy-4-{[methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• 别名: 4-{[({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.928942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9371176
• LogD (pH = 7.4): 2.5779512
• Log P: 2.5984206
• 摩尔折射率: 114.9049 cm^3
• 极化性: 43.558426 Å^3
• 极化表面积: 72.64 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: 7
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.6
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9