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

• ChemBase编号: 513760
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cocc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cocc1
• InChI: InChI=1S/C18H22N4O2S/c1-21(12-15-8-9-23-14-15)13-17-19-20-18(22(17)2)25-11-10-24-16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3
• InChIKey: WNSLWRIJLADOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (3-furylmethyl)methyl({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.23998
• LogD (pH = 7.4): 2.6841338
• Log P: 2.6941135
• 摩尔折射率: 102.109 cm^3
• 极化性: 38.55742 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: 1.47
• LOG S: -2.87
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9