ethyl 2-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate

• ChemBase编号: 474287
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(CNC(=O)NCC(=O)OCC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CCOC(=O)CNC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H21N3O4/c1-3-24-16(22)12-21-18(23)20-11-14-8-6-10-19-17(14)25-15-9-5-4-7-13(15)2/h4-10H,3,11-12H2,1-2H3,(H2,20,21,23)
• InChIKey: ZGYXUBFKSFGLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate
• IUPAC传统名: ethyl 2-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate
• 别名: ethyl N-[({[2-(2-methylphenoxy)-3-pyridinyl]methyl}amino)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.167265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1791053
• LogD (pH = 7.4): 2.1791694
• Log P: 2.1791704
• 摩尔折射率: 92.5895 cm^3
• 极化性: 35.70432 Å^3
• 极化表面积: 89.55 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: 2
• Log P: 2.91
• LOG S: -5.16
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6