methyl 2-[methyl({3-[(2,4,6-trimethylpyridin-3-yl)carbamoyl]phenyl}methyl)amino]acetate

• ChemBase编号: 712362
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N(c1c(nc(cc1C)C)C)C(=O)c1cc(CN(CC(=O)OC)C)ccc1
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)C(=O)Nc1c(C)cc(nc1C)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-14(2)21-15(3)19(13)22-20(25)17-8-6-7-16(10-17)11-23(4)12-18(24)26-5/h6-10H,11-12H2,1-5H3,(H,22,25)
• InChIKey: VYASFUXZMPVGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 103.0552 cm^3
• 极化性: 38.82688 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
• Acid pKa: 14.074394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5918778
• LogD (pH = 7.4): 2.0973976
• Log P: 2.188894