ethyl 2-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}acetate

• ChemBase编号: 624610
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: N(C(Cc1nccc(c1)C)C)(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-5-18-14(17)10-16(4)12(3)9-13-8-11(2)6-7-15-13/h6-8,12H,5,9-10H2,1-4H3
• InChIKey: QDZWVXNIYCYMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}acetate
• IUPAC传统名: ethyl 2-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}acetate
• 别名: ethyl {methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83690023
• LogD (pH = 7.4): 1.8732417
• Log P: 1.9261365
• 摩尔折射率: 71.6833 cm^3
• 极化性: 28.137384 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -0.54
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7