4-(3-hydroxy-3-methylbutyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 539251
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(NC(c1ncccc1)COC)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H26N2O3/c1-20(2,24)12-11-15-7-9-16(10-8-15)19(23)22-18(14-25-3)17-6-4-5-13-21-17/h4-10,13,18,24H,11-12,14H2,1-3H3,(H,22,23)
• InChIKey: CLWHPRMASBWYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-methoxy-1-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.911156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4513288
• LogD (pH = 7.4): 2.4636872
• Log P: 2.4638474
• 摩尔折射率: 97.9843 cm^3
• 极化性: 37.816925 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.05
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8