N-{2-chloro-4-[2-(pyridin-3-yloxy)acetamido]phenyl}-2,2-dimethylpropanamide

• ChemBase编号: 450295
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: C(=O)(Nc1c(cc(NC(=O)COc2cnccc2)cc1)Cl)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C)COc1cccnc1
• InChI: InChI=1S/C18H20ClN3O3/c1-18(2,3)17(24)22-15-7-6-12(9-14(15)19)21-16(23)11-25-13-5-4-8-20-10-13/h4-10H,11H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: UMTWSCHXNOEEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-chloro-4-[2-(pyridin-3-yloxy)acetamido]phenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-chloro-4-[2-(pyridin-3-yloxy)acetamido]phenyl}-2,2-dimethylpropanamide
• 别名: N-(2-chloro-4-{[(pyridin-3-yloxy)acetyl]amino}phenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.258906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0858207
• LogD (pH = 7.4): 3.1505647
• Log P: 3.1514788
• 摩尔折射率: 98.0964 cm^3
• 极化性: 36.89792 Å^3
• 极化表面积: 80.32 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: 2.13
• LOG S: -3.66
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6