(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 499340
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N4O3S/c1-25(15-17-8-9-19-20(14-17)29-11-10-28-19)16-21-23-24-22(26(21)2)30-13-12-27-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: GSAKXBLIJIANBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-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): 2.4125137
• LogD (pH = 7.4): 3.0481846
• Log P: 3.0670004
• 摩尔折射率: 120.553 cm^3
• 极化性: 46.000942 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: 2.21
• LOG S: -3.98
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9