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

• ChemBase编号: 636462
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1occc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccco1
• InChI: InChI=1S/C18H22N4O2S/c1-21(13-16-9-6-10-23-16)14-17-19-20-18(22(17)2)25-12-11-24-15-7-4-3-5-8-15/h3-10H,11-14H2,1-2H3
• InChIKey: KOVSPIMNJISEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (furan-2-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2-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): 2.155586
• LogD (pH = 7.4): 2.6039803
• Log P: 2.6141145
• 摩尔折射率: 101.9865 cm^3
• 极化性: 38.55818 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: -3.39
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9