N-[(4,6-dimethylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 611875
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H28N2O2/c1-15-11-16(2)22-19(12-15)14-23(5)20(24)18-8-6-7-17(13-18)9-10-21(3,4)25/h6-8,11-13,25H,9-10,14H2,1-5H3
• InChIKey: IGUIDDXKQREAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

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): 2.8103378
• LogD (pH = 7.4): 3.1603105
• Log P: 3.167334
• 摩尔折射率: 101.7249 cm^3
• 极化性: 38.815506 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.09
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6