methyl 2-[4-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenoxy]acetate

• ChemBase编号: 595111
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)NCc1c(C)cc(nc1OC)C
• InChI: InChI=1S/C19H23N3O5/c1-12-9-13(2)21-18(26-4)16(12)10-20-19(24)22-14-5-7-15(8-6-14)27-11-17(23)25-3/h5-9H,10-11H2,1-4H3,(H2,20,22,24)
• InChIKey: KADYEWVSWQSTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenoxy]acetate
• IUPAC传统名: methyl 2-[4-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenoxy]acetate
• 别名: methyl {4-[({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}carbonyl)amino]phenoxy}acetate

理论计算性质

JChem

• Acid pKa: 14.142458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1291547
• LogD (pH = 7.4): 2.1553268
• Log P: 2.1556714
• 摩尔折射率: 100.6764 cm^3
• 极化性: 38.09927 Å^3
• 极化表面积: 98.78 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: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.48
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 8