N-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl]morpholine-4-carboxamide

• ChemBase编号: 452181
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: C(=O)(N1CC(OCC1)CCN(C)C)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCOC(C1)CCN(C)C)OC
• InChI: InChI=1S/C17H27N3O4/c1-19(2)8-7-14-12-20(9-10-24-14)17(21)18-15-11-13(22-3)5-6-16(15)23-4/h5-6,11,14H,7-10,12H2,1-4H3,(H,18,21)
• InChIKey: XRTIQNXFTQDAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl]morpholine-4-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl]morpholine-4-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.634443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3324888
• LogD (pH = 7.4): -0.8054373
• Log P: 0.9292911
• 摩尔折射率: 93.9467 cm^3
• 极化性: 35.78135 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.96
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3