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

• ChemBase编号: 419255
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(cnn1)C)CN(Cc1c(c(OC)ccc1)OCCn1cncc1)C
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN(Cc1nncn1C)C
• InChI: InChI=1S/C18H24N6O2/c1-22(12-17-21-20-14-23(17)2)11-15-5-4-6-16(25-3)18(15)26-10-9-24-8-7-19-13-24/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: CEURCRQVXGIIRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4193383
• LogD (pH = 7.4): 0.37591165
• Log P: 0.44862092
• 摩尔折射率: 101.4749 cm^3
• 极化性: 37.88215 Å^3
• 极化表面积: 70.23 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: 0
• Log P: -0.28
• LOG S: -1.86
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 9