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

• ChemBase编号: 598101
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O3S/c1-24(13-16-8-9-18-19(12-16)28-15-27-18)14-20-22-23-21(25(20)2)29-11-10-26-17-6-4-3-5-7-17/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: UZWQPEGIJAZXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (1,3-benzodioxol-5-ylmethyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.55113
• LogD (pH = 7.4): 3.159793
• Log P: 3.1771014
• 摩尔折射率: 115.3625 cm^3
• 极化性: 44.15843 Å^3
• 极化表面积: 61.64 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: 7
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.28
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9