2-methoxy-N-[4-methyl-3-({[3-methyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 712374
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1C)NC(c1cnccc1)CC(C)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NC(c1cccnc1)CC(C)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)10-19(16-6-5-9-22-12-16)25-21(27)24-18-11-17(8-7-15(18)3)23-20(26)13-28-4/h5-9,11-12,14,19H,10,13H2,1-4H3,(H,23,26)(H2,24,25,27)
• InChIKey: PMEIUTYZNSFEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[4-methyl-3-({[3-methyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[4-methyl-3-({[3-methyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-[4-methyl-3-({[(3-methyl-1-pyridin-3-ylbutyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.893401
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.78682
• LogD (pH = 7.4): 2.854626
• Log P: 2.8555827
• 摩尔折射率: 111.4001 cm^3
• 极化性: 41.58283 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 2.87
• LOG S: -3.15
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8