ethyl 2-[({[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate

• ChemBase编号: 770037
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: c1(c(Oc2c(CNC(=O)NCC(=O)OCC)cccn2)ccc(c1F)C)F
• Canonical SMILES: CCOC(=O)CNC(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H19F2N3O4/c1-3-26-14(24)10-23-18(25)22-9-12-5-4-8-21-17(12)27-13-7-6-11(2)15(19)16(13)20/h4-8H,3,9-10H2,1-2H3,(H2,22,23,25)
• InChIKey: OAHZIXOEWGYQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate
• IUPAC传统名: ethyl 2-[({[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate
• 别名: ethyl N-[({[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}amino)carbonyl]glycinate

理论计算性质

JChem

• 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
• Acid pKa: 12.8243885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4645202
• LogD (pH = 7.4): 2.4645722
• Log P: 2.4645743
• 摩尔折射率: 93.0223 cm^3
• 极化性: 35.191597 Å^3

Provided by Chembridge

• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.0