({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)(methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 394820
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(CN(C(c2cnccc2)C)C)c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C21H26N4O2/c1-17(18-7-5-9-22-14-18)24(2)15-19-6-4-8-20(26-3)21(19)27-13-12-25-11-10-23-16-25/h4-11,14,16-17H,12-13,15H2,1-3H3
• InChIKey: XZZNDNXUPIUMCM-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)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: ({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)(methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08031851
• LogD (pH = 7.4): 2.0164626
• Log P: 2.4296026
• 摩尔折射率: 106.3421 cm^3
• 极化性: 41.116825 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.19
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9