N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 849314
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N(Cc1ncccc1)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H26N2O2/c1-4-22(15-18-10-5-6-13-21-18)19(23)17-9-7-8-16(14-17)11-12-20(2,3)24/h5-10,13-14,24H,4,11-12,15H2,1-3H3
• InChIKey: HZBKZWJFHXNBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-ethyl-3-(3-hydroxy-3-methylbutyl)-N-(2-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): 2.8616762
• LogD (pH = 7.4): 2.8791232
• Log P: 2.8793507
• 摩尔折射率: 96.8408 cm^3
• 极化性: 37.12853 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