N-methyl-2-(4-propanoylphenoxy)-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 728141
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C22H22N2O3/c1-3-21(25)16-9-11-18(12-10-16)27-15-22(26)24(2)14-17-6-4-8-20-19(17)7-5-13-23-20/h4-13H,3,14-15H2,1-2H3
• InChIKey: PJQHXAYHDPHGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-propanoylphenoxy)-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(4-propanoylphenoxy)-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-(4-propionylphenoxy)-N-(quinolin-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.39053
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0561936
• LogD (pH = 7.4): 3.0740457
• Log P: 3.0742786
• 摩尔折射率: 103.785 cm^3
• 极化性: 41.373795 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.5
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7