2-[6-(1-hydroxyethyl)pyridin-2-yl]-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 404119
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(c1c(c2nc(C(O)C)ccc2)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1cccc(n1)C(O)C
• InChI: InChI=1S/C21H28N2O3/c1-13(2)23(14(3)4)21(25)20-16(9-7-12-19(20)26-6)18-11-8-10-17(22-18)15(5)24/h7-15,24H,1-6H3
• InChIKey: UMBCCFQMNSLMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(1-hydroxyethyl)pyridin-2-yl]-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[6-(1-hydroxyethyl)pyridin-2-yl]-N,N-diisopropyl-6-methoxybenzamide
• 别名: 2-[6-(1-hydroxyethyl)pyridin-2-yl]-N,N-diisopropyl-6-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.081227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3567832
• LogD (pH = 7.4): 3.3585992
• Log P: 3.3586226
• 摩尔折射率: 103.1227 cm^3
• 极化性: 41.090996 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6