2-hydroxy-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 628593
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(c1c(O)cccc1)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Oc1ccccc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H20N2O3/c21-17-9-2-1-8-16(17)18(22)20(13-15-7-5-11-23-15)12-14-6-3-4-10-19-14/h1-4,6,8-10,15,21H,5,7,11-13H2
• InChIKey: PLESZKCEZUYYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2-hydroxy-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-hydroxy-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.16938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.60594
• LogD (pH = 7.4): 2.556621
• Log P: 2.6245346
• 摩尔折射率: 87.0989 cm^3
• 极化性: 33.474964 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.9
• LOG S: -1.22
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5