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

• ChemBase编号: 478767
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(CN(C(c2cnccc2)C)C)c(c(OC)ccc1)OCCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCCn1cncc1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C22H28N4O2/c1-18(19-8-5-10-23-15-19)25(2)16-20-7-4-9-21(27-3)22(20)28-14-6-12-26-13-11-24-17-26/h4-5,7-11,13,15,17-18H,6,12,14,16H2,1-3H3
• InChIKey: NELQHQFLAAGZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)(methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: ({2-[3-(imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)(methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-{2-[3-(1H-imidazol-1-yl)propoxy]-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): -0.02355312
• LogD (pH = 7.4): 2.0734606
• Log P: 2.4895625
• 摩尔折射率: 111.2075 cm^3
• 极化性: 42.96021 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.62
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10