{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 817264
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(nc(c(o1)C)CN(Cc1ncc(cc1)CC)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(Cc1ccc(cn1)CC)C)C)OC
• InChI: InChI=1S/C22H27N3O3/c1-6-16-7-8-17(23-12-16)13-25(3)14-20-15(2)28-22(24-20)19-11-18(26-4)9-10-21(19)27-5/h7-12H,6,13-14H2,1-5H3
• InChIKey: LVJKJDWGOWDXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7500646
• LogD (pH = 7.4): 3.3749845
• Log P: 3.3932576
• 摩尔折射率: 119.5413 cm^3
• 极化性: 42.735744 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.5
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5