4-methoxy-N-methyl-3-(morpholin-4-yl)-N-[1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 356112
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1cc(N2CCOCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-15(17-5-4-8-21-14-17)22(2)20(24)16-6-7-19(25-3)18(13-16)23-9-11-26-12-10-23/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: IUXQGAXRELAVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-(morpholin-4-yl)-N-[1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-(morpholin-4-yl)-N-[1-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-methoxy-N-methyl-3-morpholin-4-yl-N-(1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8576251
• LogD (pH = 7.4): 1.925529
• Log P: 1.9264861
• 摩尔折射率: 101.7706 cm^3
• 极化性: 38.366585 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.29
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5