ethyl 2-[({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate

• ChemBase编号: 743841
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)NCC(=O)OCC)cccn1
• Canonical SMILES: CCOC(=O)CNC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O4/c1-4-25-16(23)12-22-19(24)21-11-15-9-6-10-20-18(15)26-17-13(2)7-5-8-14(17)3/h5-10H,4,11-12H2,1-3H3,(H2,21,22,24)
• InChIKey: ILEYREBIQQINPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate
• IUPAC传统名: ethyl 2-[({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate
• 别名: ethyl N-[({[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}amino)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.256288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.692527
• LogD (pH = 7.4): 2.692591
• Log P: 2.6925917
• 摩尔折射率: 97.6307 cm^3
• 极化性: 37.46605 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: 3.4
• LOG S: -5.53
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6