3-hydroxy-4-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 739794
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(N1CCOCC1)(CNC(=O)c1cc(c(cc1)OC)O)c1ncccc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H23N3O4/c1-25-18-6-5-14(12-17(18)23)19(24)21-13-16(15-4-2-3-7-20-15)22-8-10-26-11-9-22/h2-7,12,16,23H,8-11,13H2,1H3,(H,21,24)
• InChIKey: GYRLFBJKJPFXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-hydroxy-4-methoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-hydroxy-4-methoxy-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.273811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1104795
• LogD (pH = 7.4): 1.1799248
• Log P: 1.1866986
• 摩尔折射率: 97.2496 cm^3
• 极化性: 37.533157 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -1.48
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6