N-(1,4-dioxan-2-ylmethyl)-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 377434
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N(CC1OCCOC1)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N(CC1COCCO1)C
• InChI: InChI=1S/C16H20N4O3/c1-20(10-14-11-22-6-7-23-14)16-18-15(9-17-19-16)12-4-3-5-13(8-12)21-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3
• InChIKey: QQBHFCPFRPGYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5264056
• LogD (pH = 7.4): 1.5264899
• Log P: 1.5264909
• 摩尔折射率: 87.9758 cm^3
• 极化性: 33.973755 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.58
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 4