2-(dimethylamino)-2-(3-methylphenyl)-N-(quinolin-4-ylmethyl)acetamide

• ChemBase编号: 587791
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(C(C(=O)NCc2c3c(ncc2)cccc3)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1ccnc2c1cccc2)N(C)C
• InChI: InChI=1S/C21H23N3O/c1-15-7-6-8-16(13-15)20(24(2)3)21(25)23-14-17-11-12-22-19-10-5-4-9-18(17)19/h4-13,20H,14H2,1-3H3,(H,23,25)
• InChIKey: LCTNVULQUYTRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-(quinolin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-(quinolin-4-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-(4-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.407356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5290524
• LogD (pH = 7.4): 3.1350746
• Log P: 3.4168649
• 摩尔折射率: 100.7246 cm^3
• 极化性: 40.313393 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5