3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)carbamoyl}amino)-N,4-dimethylbenzamide

• ChemBase编号: 616849
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)Nc1cc(C(=O)NC)ccc1C
• Canonical SMILES: COCC(N(C(=O)Nc1cc(ccc1C)C(=O)NC)C)c1ccccn1
• InChI: InChI=1S/C19H24N4O3/c1-13-8-9-14(18(24)20-2)11-16(13)22-19(25)23(3)17(12-26-4)15-7-5-6-10-21-15/h5-11,17H,12H2,1-4H3,(H,20,24)(H,22,25)
• InChIKey: PRRNOYNLMRXRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)carbamoyl}amino)-N,4-dimethylbenzamide
• IUPAC传统名: 3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)carbamoyl}amino)-N,4-dimethylbenzamide
• 别名: 3-({[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]carbonyl}amino)-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.169903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.653436
• LogD (pH = 7.4): 1.6655958
• Log P: 1.6657538
• 摩尔折射率: 101.1297 cm^3
• 极化性: 37.70403 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 0.82
• LOG S: -1.2
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6