methyl 2-{methyl[1-(pyridin-4-yl)ethyl]carbamoyl}acetate

• ChemBase编号: 793244
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: C(=O)(N(C(c1ccncc1)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C12H16N2O3/c1-9(10-4-6-13-7-5-10)14(2)11(15)8-12(16)17-3/h4-7,9H,8H2,1-3H3
• InChIKey: PUILWOPWONKKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{methyl[1-(pyridin-4-yl)ethyl]carbamoyl}acetate
• IUPAC传统名: methyl 2-{methyl[1-(pyridin-4-yl)ethyl]carbamoyl}acetate
• 别名: methyl 3-[methyl(1-pyridin-4-ylethyl)amino]-3-oxopropanoate

理论计算性质

JChem

• Acid pKa: 13.523258
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27034125
• LogD (pH = 7.4): 0.3769659
• Log P: 0.37856203
• 摩尔折射率: 62.247 cm^3
• 极化性: 24.316626 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.0
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5