({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 644667
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(cnn1)C)C(NCc1c(c(OC)ccc1)OCCN(C)C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CNC(c1nncn1C)C
• InChI: InChI=1S/C17H27N5O2/c1-13(17-20-19-12-22(17)4)18-11-14-7-6-8-15(23-5)16(14)24-10-9-21(2)3/h6-8,12-13,18H,9-11H2,1-5H3
• InChIKey: SJVPIHOPHAJVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1-(4-methyl-4H-1,2,4-triazol-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3402538
• LogD (pH = 7.4): -0.62106764
• Log P: 0.7460548
• 摩尔折射率: 96.7527 cm^3
• 极化性: 36.752377 Å^3
• 极化表面积: 64.44 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: 1
• Log P: -0.64
• LOG S: -0.08
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 9