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

• ChemBase编号: 577086
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(CN(C(c2occc2)C)C)c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN(C(c1ccco1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-16(18-8-5-12-25-18)22(2)14-17-6-4-7-19(24-3)20(17)26-13-11-23-10-9-21-15-23/h4-10,12,15-16H,11,13-14H2,1-3H3
• InChIKey: VBAAQTQXIASMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(furan-2-yl)ethyl]({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)methylamine
• IUPAC传统名: [1-(furan-2-yl)ethyl]({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)methylamine
• 别名: 1-(2-furyl)-N-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23549542
• LogD (pH = 7.4): 2.3154497
• Log P: 2.7075217
• 摩尔折射率: 100.8899 cm^3
• 极化性: 38.878693 Å^3
• 极化表面积: 52.66 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: 2.58
• LOG S: -2.99
• 极化表面积: 52.66 Å^2
• 可自由旋转的化学键: 9