2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide

• ChemBase编号: 336675
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(C(=O)NCCOc2c3ncccc3ccc2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCOc1cccc2c1nccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-16-7-4-9-18(15-16)21(25(2)3)22(26)24-13-14-27-19-11-5-8-17-10-6-12-23-20(17)19/h4-12,15,21H,13-14H2,1-3H3,(H,24,26)
• InChIKey: JNWJZMRBUBXMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(8-quinolinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.363032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4788989
• LogD (pH = 7.4): 3.054849
• Log P: 3.3364413
• 摩尔折射率: 106.6642 cm^3
• 极化性: 42.80351 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.08
• LOG S: -4.48
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7