N4-(2,6-dimethylphenyl)-N2-(6-methylpyridin-3-yl)morpholine-2,4-dicarboxamide

• ChemBase编号: 442364
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)Nc2cnc(cc2)C)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)Nc1c(C)cccc1C)Nc1ccc(nc1)C
• InChI: InChI=1S/C20H24N4O3/c1-13-5-4-6-14(2)18(13)23-20(26)24-9-10-27-17(12-24)19(25)22-16-8-7-15(3)21-11-16/h4-8,11,17H,9-10,12H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WDPXLFAIJHYZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2,6-dimethylphenyl)-N2-(6-methylpyridin-3-yl)morpholine-2,4-dicarboxamide
• IUPAC传统名: N4-(2,6-dimethylphenyl)-N2-(6-methylpyridin-3-yl)morpholine-2,4-dicarboxamide
• 别名: N~4~-(2,6-dimethylphenyl)-N~2~-(6-methyl-3-pyridinyl)-2,4-morpholinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.917571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0585978
• LogD (pH = 7.4): 2.169401
• Log P: 2.1710443
• 摩尔折射率: 105.0898 cm^3
• 极化性: 38.876587 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3