N-(1-hydroxybutan-2-yl)-3-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 464464
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)OCC(=C)C)Cc1ccccn1)CO
• InChI: InChI=1S/C21H26N2O3/c1-4-19(14-24)23(13-18-9-5-6-11-22-18)21(25)17-8-7-10-20(12-17)26-15-16(2)3/h5-12,19,24H,2,4,13-15H2,1,3H3
• InChIKey: XKGUJRFKOKZURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9077866
• LogD (pH = 7.4): 2.9252188
• Log P: 2.925446
• 摩尔折射率: 102.0063 cm^3
• 极化性: 39.47918 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9