3-(3,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 836901
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N(C(=O)CCc1cc(c(cc1)C)C)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCc1ccc(c(c1)C)C)Cc1ccccn1)CO
• InChI: InChI=1S/C21H28N2O2/c1-4-20(15-24)23(14-19-7-5-6-12-22-19)21(25)11-10-18-9-8-16(2)17(3)13-18/h5-9,12-13,20,24H,4,10-11,14-15H2,1-3H3
• InChIKey: BFZROLXHXWRJGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(3,4-dimethylphenyl)-N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.094273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5424109
• LogD (pH = 7.4): 3.5598557
• Log P: 3.5600832
• 摩尔折射率: 100.8332 cm^3
• 极化性: 39.11552 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.03
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8