N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 714095
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N(Cc1cnccc1)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H26N2O2/c1-4-22(15-17-8-6-12-21-14-17)19(23)18-9-5-7-16(13-18)10-11-20(2,3)24/h5-9,12-14,24H,4,10-11,15H2,1-3H3
• InChIKey: SLYOEEHBPSYMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7256148
• LogD (pH = 7.4): 2.7968693
• Log P: 2.7978787
• 摩尔折射率: 97.363 cm^3
• 极化性: 37.127678 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7