ethyl 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 620664
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-4-25-18(23)11-15-5-7-17(8-6-15)21-19(24)22(3)13-16-9-10-20-12-14(16)2/h5-10,12H,4,11,13H2,1-3H3,(H,21,24)
• InChIKey: AEBKDCRYTVJVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl {4-[({methyl[(3-methylpyridin-4-yl)methyl]amino}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.401032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2098587
• LogD (pH = 7.4): 2.480079
• Log P: 2.4854352
• 摩尔折射率: 97.7133 cm^3
• 极化性: 36.77228 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.08
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7