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

• ChemBase编号: 795245
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1oc(cc1)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-4-9-22-17(12-21(3)11-15-8-7-14(2)24-15)19-20-18(22)25-13-16-6-5-10-23-16/h4,7-8,16H,1,5-6,9-13H2,2-3H3
• InChIKey: RZZUNQDGUGTZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)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[(5-methylfuran-2-yl)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[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8162853
• LogD (pH = 7.4): 2.3076694
• Log P: 2.3194652
• 摩尔折射率: 104.0014 cm^3
• 极化性: 39.065105 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.52
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9