N-[2-methoxy-5-({methyl[1-(pyridin-3-yl)pentyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 593212
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: CCCCC(N(C(=O)Nc1ccc(c(c1)NC(=O)C)OC)C)c1cccnc1
• InChI: InChI=1S/C21H28N4O3/c1-5-6-9-19(16-8-7-12-22-14-16)25(3)21(27)24-17-10-11-20(28-4)18(13-17)23-15(2)26/h7-8,10-14,19H,5-6,9H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: XPXDUQZFYUCTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({methyl[1-(pyridin-3-yl)pentyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-methoxy-5-({methyl[1-(pyridin-3-yl)pentyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-[2-methoxy-5-({[methyl(1-pyridin-3-ylpentyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.409435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6712718
• LogD (pH = 7.4): 2.7388806
• Log P: 2.7398374
• 摩尔折射率: 111.3178 cm^3
• 极化性: 41.6435 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8