N-{2-chloro-4-[2-(2,3-dimethylphenoxy)acetamido]phenyl}propanamide

• ChemBase编号: 413967
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N(c1c(cc(NC(=O)COc2c(c(ccc2)C)C)cc1)Cl)C(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C19H21ClN2O3/c1-4-18(23)22-16-9-8-14(10-15(16)20)21-19(24)11-25-17-7-5-6-12(2)13(17)3/h5-10H,4,11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: BILQBNLFFHARLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.347352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2969933
• LogD (pH = 7.4): 4.2969885
• Log P: 4.2969933
• 摩尔折射率: 101.2602 cm^3
• 极化性: 37.622833 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.71
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6