methyl 6-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)pyridine-2-carboxylate

• ChemBase编号: 525183
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1c(C(=O)OC)cccc1CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: COC(=O)c1cccc(n1)CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H24N2O3/c1-14-8-9-18(15(2)12-14)24-11-10-21(3)13-16-6-5-7-17(20-16)19(22)23-4/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: KGIMVSMBHAYGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)pyridine-2-carboxylate
• 别名: methyl 6-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0887122
• LogD (pH = 7.4): 3.4806757
• Log P: 3.6386616
• 摩尔折射率: 94.2095 cm^3
• 极化性: 36.546238 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.35
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8