dimethyl({[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]methyl})amine

• ChemBase编号: 665582
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(cc(cc1OC)c1ncc(CN(C)C)cc1)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(cn1)CN(C)C
• InChI: InChI=1S/C17H22N2O3/c1-19(2)11-12-6-7-14(18-10-12)13-8-15(20-3)17(22-5)16(9-13)21-4/h6-10H,11H2,1-5H3
• InChIKey: ZUYJEURRAISCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4391826
• LogD (pH = 7.4): 1.3338379
• Log P: 2.2570322
• 摩尔折射率: 86.5976 cm^3
• 极化性: 34.99419 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.62
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6