2-(3-{[(2-methoxyethyl)(pyridin-3-ylmethyl)carbamoyl]amino}phenyl)-N-methylacetamide

• ChemBase编号: 865120
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N(Cc1cnccc1)CCOC)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)CC(=O)NC)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-20-18(24)12-15-5-3-7-17(11-15)22-19(25)23(9-10-26-2)14-16-6-4-8-21-13-16/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: ZZFKREJYWFKLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2-methoxyethyl)(pyridin-3-ylmethyl)carbamoyl]amino}phenyl)-N-methylacetamide
• IUPAC传统名: 2-(3-{[(2-methoxyethyl)(pyridin-3-ylmethyl)carbamoyl]amino}phenyl)-N-methylacetamide
• 别名: 2-[3-({[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.305333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76684153
• LogD (pH = 7.4): 0.83806026
• Log P: 0.8390697
• 摩尔折射率: 100.9168 cm^3
• 极化性: 37.991184 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: -0.42
• LOG S: -1.45
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8