2-methoxy-N,N-dimethyl-5-({[1-(pyridin-3-yl)propan-2-yl]carbamoyl}amino)benzamide

• ChemBase编号: 382152
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N(C)C)c(ccc(NC(=O)NC(Cc2cnccc2)C)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C19H24N4O3/c1-13(10-14-6-5-9-20-12-14)21-19(25)22-15-7-8-17(26-4)16(11-15)18(24)23(2)3/h5-9,11-13H,10H2,1-4H3,(H2,21,22,25)
• InChIKey: VIHPRFLFDBTOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-({[1-(pyridin-3-yl)propan-2-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-({[1-(pyridin-3-yl)propan-2-yl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-({[(1-methyl-2-pyridin-3-ylethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.803408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3628975
• LogD (pH = 7.4): 1.4521447
• Log P: 1.4534448
• 摩尔折射率: 101.4589 cm^3
• 极化性: 37.76606 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: 0.72
• LOG S: -1.11
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6