N-[5-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide

• ChemBase编号: 581297
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(Nc1cc(NC(=O)COC)c(cc1)OC)NCc1c(cc(nc1)C)C
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C19H24N4O4/c1-12-7-13(2)20-9-14(12)10-21-19(25)22-15-5-6-17(27-4)16(8-15)23-18(24)11-26-3/h5-9H,10-11H2,1-4H3,(H,23,24)(H2,21,22,25)
• InChIKey: BUAUYXCXBORYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide
• IUPAC传统名: N-[5-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide
• 别名: N-{5-[({[(4,6-dimethylpyridin-3-yl)methyl]amino}carbonyl)amino]-2-methoxyphenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.515546
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3642801
• LogD (pH = 7.4): 1.1246654
• Log P: 1.1585965
• 摩尔折射率: 104.3624 cm^3
• 极化性: 38.528988 Å^3
• 极化表面积: 101.58 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: 5
• 质子供体: 3
• Log P: 1.19
• LOG S: -1.63
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7