({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine

• ChemBase编号: 369342
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(ncnn1C)C(NCc1c(c(OC)ccc1)OCCN(C)C)CC
• Canonical SMILES: CCC(c1ncnn1C)NCc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C18H29N5O2/c1-6-15(18-20-13-21-23(18)4)19-12-14-8-7-9-16(24-5)17(14)25-11-10-22(2)3/h7-9,13,15,19H,6,10-12H2,1-5H3
• InChIKey: LYJCKYRWVUHPGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amine
• 别名: N-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3350878
• LogD (pH = 7.4): 0.48122317
• Log P: 1.8651632
• 摩尔折射率: 111.2865 cm^3
• 极化性: 38.584183 Å^3
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.46
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 10